data_r4r1esf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-11-12
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4r1e 
_cell.length_a      36.7100 
_cell.length_b      55.7600 
_cell.length_c      75.8600 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9200
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.981 
_diffrn_reflns.pdbx_d_res_low    44.929 
_diffrn_reflns.limit_h_max       18 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       28 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       38 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            11352 
_diffrn_reflns.pdbx_number_obs   10988 
# 
_entry.id   4r1e 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4r1e 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 '-X+1/2,  -Y,  Z+1/2' 
3 'X+1/2,  -Y+1/2,  -Z' 
4 '-X,  Y+1/2,  -Z+1/2' 
# 
#
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    0    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   10 o   23.573   8.9885   2.5334   1.3403   2.5334   1.3403   0.0000   0.0000   23.573   8.9885   23.573   8.9885 -0.000000 0.000000 
1 1 1    0    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   14 o  237.260   6.8764  189.618   10.936  189.618   10.936   0.0000   0.0000  237.260   6.8764  237.260   6.8764 -0.000000 0.000000 
1 1 1    0    0   16 o  162.993   6.5105   89.673   7.1007   89.673   7.1007   0.0000   0.0000  162.993   6.5105  162.993   6.5105 -0.000000 0.000000 
1 1 1    0    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   20 o  147.972   6.7834   74.016   6.7087   74.016   6.7087   0.0000   0.0000  147.972   6.7834  147.972   6.7834 -0.000000 0.000000 
1 1 1    0    0   22 o  433.262   10.187  632.194   29.602  632.194   29.602   0.0000   0.0000  433.262   10.187  433.262   10.187 -0.000000 0.000000 
1 1 1    0    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   26 o  471.046   10.979  749.010   34.687  749.010   34.687   0.0000   0.0000  471.046   10.979  471.046   10.979 -0.000000 0.000000 
1 1 1    0    0   28 f  481.203   11.203  782.107   36.160  782.107   36.160   0.0000   0.0000  481.203   11.203  481.203   11.203 -0.000000 0.000000 
1 1 1    0    0   30 o   15.148   10.377  -2.2191   3.3645  -2.2191   3.3645   0.0000   0.0000   15.148   10.377   15.148   10.377 -0.000000 0.000000 
1 1 1    0    0   32 f   72.822   8.2499   18.548   3.9011   18.548   3.9011   0.0000   0.0000   72.822   8.2499   72.822   8.2499 -0.000000 0.000000 
1 1 1    0    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   36 o   16.293   11.358  -4.1708   4.4943  -4.1708   4.4943   0.0000   0.0000   16.293   11.358   16.293   11.358 -0.000000 0.000000 
1 1 1    0    0   38 o  143.256   8.4677   70.308   8.0813   70.308   8.0813   0.0000   0.0000  143.256   8.4677  143.256   8.4677 -0.000000 0.000000 
1 1 1    0    1    1 o  191.875   5.4934  124.363   7.0655  124.363   7.0655   0.0000   0.0000  191.875   5.4934  191.875   5.4934 -0.000000 0.000000 
1 1 1    0    1    2 o   31.298   3.2807   3.5015   0.6446   3.6342   0.9282   3.3779   0.8959   31.917   4.6102   30.679   4.6689 -0.000000 0.000000 
1 1 1    0    1    3 o  138.230   3.4508   64.488   3.1916   67.773   4.5301   61.250   4.4974  141.754   4.7709  134.706   4.9869 -0.000000 0.000000 
1 1 1    0    1    4 o  180.369   3.8380  109.650   4.6385  107.448   6.5705  111.837   6.5492  178.551   5.4913  182.187   5.3633 -0.000000 0.000000 
1 1 1    0    1    5 o   28.069   4.4755   3.1145   0.7202   2.1563   1.0172   4.0781   1.0200   22.253   7.5869   33.884   4.7499 -0.000000 0.000000 
1 1 1    0    1    6 o   68.083   3.3813   15.869   1.5172   13.826   2.1452   17.913   2.1460   63.546   5.1025   72.621   4.4381 -0.000000 0.000000 
1 1 1    0    1    7 o  496.345   10.765  829.665   35.845  829.665   35.845   0.0000   0.0000  496.345   10.765  496.345   10.765 -0.000000 0.000000 
1 1 1    0    1    8 o  760.944   15.776  1951.84   80.542  1951.84   80.542   0.0000   0.0000  760.944   15.776  760.944   15.776 -0.000000 0.000000 
1 1 1    0    1    9 o  664.037   13.957  1486.89   62.181  1486.89   62.181   0.0000   0.0000  664.037   13.957  664.037   13.957 -0.000000 0.000000 
1 1 1    0    1   10 o  214.775   6.2438  155.457   8.9886  155.457   8.9886   0.0000   0.0000  214.775   6.2438  214.775   6.2438 -0.000000 0.000000 
1 1 1    0    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   13 o   10.023   6.6249  -0.2767   1.1588  -0.2767   1.1588   0.0000   0.0000   10.023   6.6249   10.023   6.6249 -0.000000 0.000000 
1 1 1    0    1   14 f   73.367   5.4372   18.385   2.6452   18.385   2.6452   0.0000   0.0000   73.367   5.4372   73.367   5.4372 -0.000000 0.000000 
1 1 1    0    1   15 o   27.209   10.428   3.3863   1.8002   3.3863   1.8002   0.0000   0.0000   27.209   10.428   27.209   10.428 -0.000000 0.000000 
1 1 1    0    1   16 o  102.364   4.8686   35.440   3.3297   35.440   3.3297   0.0000   0.0000  102.364   4.8686  102.364   4.8686 -0.000000 0.000000 
1 1 1    0    1   17 o  552.623   12.103  1029.15   44.867  1029.15   44.867   0.0000   0.0000  552.623   12.103  552.623   12.103 -0.000000 0.000000 
1 1 1    0    1   18 f  385.763   6.5131  500.437   16.863  500.437   16.863   0.0000   0.0000  385.763   6.5131  385.763   6.5131 -0.000000 0.000000 
1 1 1    0    1   19 o  824.548   12.147  2289.21   67.228  2289.21   67.228   0.0000   0.0000  824.548   12.147  824.548   12.147 -0.000000 0.000000 
1 1 1    0    1   20 o  225.246   5.0367  170.697   7.6104  170.697   7.6104   0.0000   0.0000  225.246   5.0367  225.246   5.0367 -0.000000 0.000000 
1 1 1    0    1   21 o   19.336   10.273   1.8086   1.8003   1.8086   1.8003   0.0000   0.0000   19.336   10.273   19.336   10.273 -0.000000 0.000000 
1 1 1    0    1   22 o  322.433   5.9585  349.770   12.892  349.770   12.892   0.0000   0.0000  322.433   5.9585  322.433   5.9585 -0.000000 0.000000 
1 1 1    0    1   23 o  535.655   12.004  970.282   43.133  970.282   43.133   0.0000   0.0000  535.655   12.004  535.655   12.004 -0.000000 0.000000 
1 1 1    0    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   25 o  245.780   5.3857  203.470   8.8800  203.470   8.8800   0.0000   0.0000  245.780   5.3857  245.780   5.3857 -0.000000 0.000000 
1 1 1    0    1   26 o   88.361   5.1187   26.522   3.0142   26.522   3.0142   0.0000   0.0000   88.361   5.1187   88.361   5.1187 -0.000000 0.000000 
1 1 1    0    1   27 o  225.734   5.3295  171.694   8.0692  171.694   8.0692   0.0000   0.0000  225.734   5.3295  225.734   5.3295 -0.000000 0.000000 
1 1 1    0    1   28 o  146.435   5.1966   72.407   5.0958   72.407   5.0958   0.0000   0.0000  146.435   5.1966  146.435   5.1966 -0.000000 0.000000 
1 1 1    0    1   29 o   39.403   9.2385   6.0254   2.1245   6.0254   2.1245   0.0000   0.0000   39.403   9.2385   39.403   9.2385 -0.000000 0.000000 
1 1 1    0    1   30 o  181.620   5.2470  111.346   6.3878  111.346   6.3878   0.0000   0.0000  181.620   5.2470  181.620   5.2470 -0.000000 0.000000 
1 1 1    0    1   31 o   49.281   9.7570   9.1153   2.8699   9.1153   2.8699   0.0000   0.0000   49.281   9.7570   49.281   9.7570 -0.000000 0.000000 
1 1 1    0    1   32 o   20.853   12.055   1.8528   2.7371   1.8528   2.7371   0.0000   0.0000   20.853   12.055   20.853   12.055 -0.000000 0.000000 
1 1 1    0    1   33 o   68.407   6.4075   16.200   2.8843   16.200   2.8843   0.0000   0.0000   68.407   6.4075   68.407   6.4075 -0.000000 0.000000 
1 1 1    0    1   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   35 o   53.217   16.569   12.220   5.1898   12.220   5.1898   0.0000   0.0000   53.217   16.569   53.217   16.569 -0.000000 0.000000 
1 1 1    0    1   36 o  102.724   6.4077   36.124   4.3810   36.124   4.3810   0.0000   0.0000  102.724   6.4077  102.724   6.4077 -0.000000 0.000000 
1 1 1    0    1   37 o  266.915   6.0653  241.561   10.860  241.561   10.860   0.0000   0.0000  266.915   6.0653  266.915   6.0653 -0.000000 0.000000 
1 1 1    0    1   38 o   85.875   5.9724   25.362   3.4061   25.362   3.4061   0.0000   0.0000   85.875   5.9724   85.875   5.9724 -0.000000 0.000000 
1 1 1    0    2    0 f  436.097   6.7516  641.487   19.752  642.568   27.934  640.405   27.934  436.467   9.5401  435.727   9.5564 0.000000 0.000000 
1 1 1    0    2    1 o   7.2289   2.9506   0.2166   0.2297   0.2053   0.3537   0.2249   0.3021   7.2904   4.2803   7.1674   4.0625 -0.000000 0.000000 
1 1 1    0    2    2 o   43.365   3.2857   6.6163   0.9010   5.1905   1.2722   8.0510   1.2762   38.266   5.2269   48.465   3.9828 -0.000000 0.000000 
1 1 1    0    2    3 o  400.915   6.3411  542.093   17.042  566.437   24.142  517.915   24.060  409.936   8.7784  391.893   9.1531 -0.000000 0.000000 
1 1 1    0    2    4 o   78.122   3.2219   20.713   1.6770   20.386   2.3726   21.039   2.3707   77.493   4.5959   78.751   4.5166 -0.000000 0.000000 
1 1 1    0    2    5 o  159.428   3.7381   85.694   3.9908   88.557   5.6522   82.848   5.6355  162.102   5.2042  156.754   5.3676 -0.000000 0.000000 
1 1 1    0    2    6 o  493.569   7.5732  820.843   25.068  845.814   35.492  795.987   35.411  501.094   10.557  486.044   10.861 -0.000000 0.000000 
1 1 1    0    2    7 f  467.320   7.2462  735.237   22.716  743.564   32.164  726.950   32.086  469.970   10.202  464.671   10.294 -0.000000 0.000000 
1 1 1    0    2    8 o  270.452   4.9143  246.273   8.9107  242.233   12.645  250.259   12.559  268.236   7.0304  272.668   6.8683 -0.000000 0.000000 
1 1 1    0    2    9 o  316.567   5.4516  337.412   11.572  346.725   16.468  328.329   16.264  320.895   7.6516  312.238   7.7672 -0.000000 0.000000 
1 1 1    0    2   10 o  166.001   5.7054   92.967   6.3435   92.967   6.3435   0.0000   0.0000  166.001   5.7054  166.001   5.7054 -0.000000 0.000000 
1 1 1    0    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   13 o  263.939   7.1807  234.861   12.707  234.861   12.707   0.0000   0.0000  263.939   7.1807  263.939   7.1807 -0.000000 0.000000 
1 1 1    0    2   14 o  151.019   6.2268   77.062   6.2908   77.062   6.2908   0.0000   0.0000  151.019   6.2268  151.019   6.2268 -0.000000 0.000000 
1 1 1    0    2   15 o  460.220   10.423  714.117   32.176  714.117   32.176   0.0000   0.0000  460.220   10.423  460.220   10.423 -0.000000 0.000000 
1 1 1    0    2   16 o   90.306   6.4482   27.821   3.8649   27.821   3.8649   0.0000   0.0000   90.306   6.4482   90.306   6.4482 -0.000000 0.000000 
1 1 1    0    2   17 o  421.234   6.8851  596.693   19.466  596.693   19.466   0.0000   0.0000  421.234   6.8851  421.234   6.8851 -0.000000 0.000000 
1 1 1    0    2   18 o  284.691   5.4421  272.581   10.396  272.581   10.396   0.0000   0.0000  284.691   5.4421  284.691   5.4421 -0.000000 0.000000 
1 1 1    0    2   19 o  198.980   5.0455  133.256   6.7325  133.256   6.7325   0.0000   0.0000  198.980   5.0455  198.980   5.0455 -0.000000 0.000000 
1 1 1    0    2   20 o  375.491   6.4685  474.220   16.301  474.220   16.301   0.0000   0.0000  375.491   6.4685  375.491   6.4685 -0.000000 0.000000 
1 1 1    0    2   21 o  317.595   5.8815  339.342   12.535  339.342   12.535   0.0000   0.0000  317.595   5.8815  317.595   5.8815 -0.000000 0.000000 
1 1 1    0    2   22 o  158.299   4.8299   84.430   5.1238   84.430   5.1238   0.0000   0.0000  158.299   4.8299  158.299   4.8299 -0.000000 0.000000 
1 1 1    0    2   23 o   36.621   14.888   6.3138   3.5921   6.3138   3.5921   0.0000   0.0000   36.621   14.888   36.621   14.888 -0.000000 0.000000 
1 1 1    0    2   24 o  111.190   7.3796   42.146   5.4548   42.146   5.4548   0.0000   0.0000  111.190   7.3796  111.190   7.3796 -0.000000 0.000000 
1 1 1    0    2   25 o  131.724   4.9784   58.595   4.3898   58.595   4.3898   0.0000   0.0000  131.724   4.9784  131.724   4.9784 -0.000000 0.000000 
1 1 1    0    2   26 o   73.653   6.1697   18.639   3.0025   18.639   3.0025   0.0000   0.0000   73.653   6.1697   73.653   6.1697 -0.000000 0.000000 
1 1 1    0    2   27 o  116.069   5.1999   45.588   4.0347   45.588   4.0347   0.0000   0.0000  116.069   5.1999  116.069   5.1999 -0.000000 0.000000 
1 1 1    0    2   28 o   36.169   11.877   5.6429   2.5591   5.6429   2.5591   0.0000   0.0000   36.169   11.877   36.169   11.877 -0.000000 0.000000 
1 1 1    0    2   29 o   33.066   13.155   5.1202   2.8226   5.1202   2.8226   0.0000   0.0000   33.066   13.155   33.066   13.155 -0.000000 0.000000 
1 1 1    0    2   30 o  125.307   6.3464   53.342   5.3094   53.342   5.3094   0.0000   0.0000  125.307   6.3464  125.307   6.3464 -0.000000 0.000000 
1 1 1    0    2   31 o  157.455   5.5477   83.823   5.8497   83.823   5.8497   0.0000   0.0000  157.455   5.5477  157.455   5.5477 -0.000000 0.000000 
1 1 1    0    2   32 f  185.029   5.3323  115.615   6.6135  115.615   6.6135   0.0000   0.0000  185.029   5.3323  185.029   5.3323 -0.000000 0.000000 
1 1 1    0    2   33 o  246.547   5.6965  205.261   9.4206  205.261   9.4206   0.0000   0.0000  246.547   5.6965  246.547   5.6965 -0.000000 0.000000 
1 1 1    0    2   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   35 o  107.148   9.2027   39.888   6.5096   39.888   6.5096   0.0000   0.0000  107.148   9.2027  107.148   9.2027 -0.000000 0.000000 
1 1 1    0    2   36 f   69.771   6.4077   16.881   2.9442   16.881   2.9442   0.0000   0.0000   69.771   6.4077   69.771   6.4077 -0.000000 0.000000 
1 1 1    0    2   37 o   59.464   9.5672   12.968   3.5240   12.968   3.5240   0.0000   0.0000   59.464   9.5672   59.464   9.5672 -0.000000 0.000000 
1 1 1    0    2   38 o  113.531   6.2289   44.141   4.7165   44.141   4.7165   0.0000   0.0000  113.531   6.2289  113.531   6.2289 -0.000000 0.000000 
1 1 1    0    3    1 f  214.413   4.1721  154.898   5.9958  150.734   8.4694  159.082   8.4892  211.508   5.9733  217.317   5.8262 -0.000000 0.000000 
1 1 1    0    3    2 o  599.220   8.9433  1212.28   35.953  1211.55   50.862  1213.00   50.829  599.039   12.656  599.402   12.640 -0.000000 0.000000 
1 1 1    0    3    3 o  244.587   4.5285  201.476   7.4260  205.669   10.529  197.327   10.475  247.129   6.3537  242.044   6.4545 -0.000000 0.000000 
1 1 1    0    3    4 o  161.519   3.7588   87.946   4.0605   94.611   5.7928   81.507   5.6934  167.573   5.1585  155.464   5.4685 -0.000000 0.000000 
1 1 1    0    3    5 o  137.900   3.6185   64.160   3.3398   63.114   4.7448   65.188   4.7019  136.773   5.1826  139.027   5.0511 -0.000000 0.000000 
1 1 1    0    3    6 f  343.521   5.7409  397.927   13.189  362.726   18.624  433.346   18.682  328.191   8.4625  358.851   7.7601 -0.000000 0.000000 
1 1 1    0    3    7 o  517.094   7.9134  900.616   27.435  864.990   38.795  936.254   38.803  506.818   11.411  527.369   10.967 -0.000000 0.000000 
1 1 1    0    3    8 o   15.460   5.6693   1.0696   0.8173   1.6923   1.1636   0.4633   1.1481   18.603   8.5265   12.317   7.4741 -0.000000 0.000000 
1 1 1    0    3    9 o  323.454   7.8651  352.447   17.062  352.447   17.062   0.0000   0.0000  323.454   7.8651  323.454   7.8651 -0.000000 0.000000 
1 1 1    0    3   10 o  299.892   7.5022  303.408   15.088   0.0000   0.0000  303.408   15.088  299.892   7.5022  299.892   7.5022 -0.000000 0.000000 
1 1 1    0    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   13 o  264.958   7.2120  236.596   12.812  236.596   12.812   0.0000   0.0000  264.958   7.2120  264.958   7.2120 -0.000000 0.000000 
1 1 1    0    3   14 o  267.389   7.3293  241.029   13.139  241.029   13.139   0.0000   0.0000  267.389   7.3293  267.389   7.3293 -0.000000 0.000000 
1 1 1    0    3   15 o   92.837   6.7165   29.422   4.1372   29.422   4.1372   0.0000   0.0000   92.837   6.7165   92.837   6.7165 -0.000000 0.000000 
1 1 1    0    3   16 o  225.422   6.8830  171.234   10.398  171.234   10.398   0.0000   0.0000  225.422   6.8830  225.422   6.8830 -0.000000 0.000000 
1 1 1    0    3   17 o  336.153   8.4847  380.517   19.127  380.517   19.127   0.0000   0.0000  336.153   8.4847  336.153   8.4847 -0.000000 0.000000 
1 1 1    0    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   19 f  940.682   13.713  2983.20   86.586  2983.20   86.586   0.0000   0.0000  940.682   13.713  940.682   13.713 -0.000000 0.000000 
1 1 1    0    3   20 o  420.283   6.9557  594.181   19.620  594.181   19.620   0.0000   0.0000  420.283   6.9557  420.283   6.9557 -0.000000 0.000000 
1 1 1    0    3   21 o  124.725   4.8246   52.501   4.0274   52.501   4.0274   0.0000   0.0000  124.725   4.8246  124.725   4.8246 -0.000000 0.000000 
1 1 1    0    3   22 o  106.524   4.9818   38.380   3.5462   38.380   3.5462   0.0000   0.0000  106.524   4.9818  106.524   4.9818 -0.000000 0.000000 
1 1 1    0    3   23 o  108.031   7.1503   39.777   5.1355   39.777   5.1355   0.0000   0.0000  108.031   7.1503  108.031   7.1503 -0.000000 0.000000 
1 1 1    0    3   24 o   60.316   10.469   13.313   3.8579   13.313   3.8579   0.0000   0.0000   60.316   10.469   60.316   10.469 -0.000000 0.000000 
1 1 1    0    3   25 o  230.882   7.3548  180.106   11.378  180.106   11.378   0.0000   0.0000  230.882   7.3548  230.882   7.3548 -0.000000 0.000000 
1 1 1    0    3   26 o   32.152   12.021   4.6995   2.4199   4.6995   2.4199   0.0000   0.0000   32.152   12.021   32.152   12.021 -0.000000 0.000000 
1 1 1    0    3   27 o  103.785   5.2001   36.506   3.6037   36.506   3.6037   0.0000   0.0000  103.785   5.2001  103.785   5.2001 -0.000000 0.000000 
1 1 1    0    3   28 o   24.447   12.769   2.9510   2.7464   2.9510   2.7464   0.0000   0.0000   24.447   12.769   24.447   12.769 -0.000000 0.000000 
1 1 1    0    3   29 o   66.746   6.4495   15.423   2.8290   15.423   2.8290   0.0000   0.0000   66.746   6.4495   66.746   6.4495 -0.000000 0.000000 
1 1 1    0    3   30 f   14.558   9.6698  -0.6879   2.5185  -0.6879   2.5185   0.0000   0.0000   14.558   9.6698   14.558   9.6698 -0.000000 0.000000 
1 1 1    0    3   31 o   84.722   5.8234   24.527   3.2774   24.527   3.2774   0.0000   0.0000   84.722   5.8234   84.722   5.8234 -0.000000 0.000000 
1 1 1    0    3   32 o   62.560   6.5805   13.635   2.6947   13.635   2.6947   0.0000   0.0000   62.560   6.5805   62.560   6.5805 -0.000000 0.000000 
1 1 1    0    3   33 o  123.706   7.5313   52.313   6.2037   52.313   6.2037   0.0000   0.0000  123.706   7.5313  123.706   7.5313 -0.000000 0.000000 
1 1 1    0    3   34 o   55.024   12.227   11.706   3.9487   11.706   3.9487   0.0000   0.0000   55.024   12.227   55.024   12.227 -0.000000 0.000000 
1 1 1    0    3   35 o   98.047   9.2965   33.545   5.9949   33.545   5.9949   0.0000   0.0000   98.047   9.2965   98.047   9.2965 -0.000000 0.000000 
1 1 1    0    3   36 o   98.215   6.0530   32.979   3.9578   32.979   3.9578   0.0000   0.0000   98.215   6.0530   98.215   6.0530 -0.000000 0.000000 
1 1 1    0    3   37 o   21.834   12.463   2.1881   2.8700   2.1881   2.8700   0.0000   0.0000   21.834   12.463   21.834   12.463 -0.000000 0.000000 
1 1 1    0    3   38 o  118.526   6.0132   48.022   4.7583   48.022   4.7583   0.0000   0.0000  118.526   6.0132  118.526   6.0132 -0.000000 0.000000 
1 1 1    0    4    0 o  275.003   4.8135  254.536   8.8775  254.794   12.553  254.277   12.557  275.143   6.8027  274.862   6.8120 0.000000 0.000000 
1 1 1    0    4    1 o  534.539   7.0845  971.297   23.821  988.450   29.154  936.847   41.316  542.014   8.0133  527.062   11.685 -0.000000 0.000000 
1 1 1    0    4    2 o  461.626   7.1398  718.093   22.109  710.339   31.282  725.832   31.253  459.123   10.157  464.130   10.037 -0.000000 0.000000 
1 1 1    0    4    3 f  602.384   9.0038  1223.83   36.384  1203.70   51.471  1243.92   51.438  597.405   12.843  607.363   12.623 -0.000000 0.000000 
1 1 1    0    4    4 o   13.510   4.9367   0.8942   0.5761   0.9043   0.8064   0.8836   0.8235   13.568   6.9616   13.451   7.0013 -0.000000 0.000000 
1 1 1    0    4    5 o  405.608   6.4664  553.819   17.594  557.421   24.937  550.249   24.827  406.925   9.1353  404.292   9.1545 -0.000000 0.000000 
1 1 1    0    4    6 o   20.306   5.2766   1.9037   0.6940   2.2430   0.9213   1.4587   1.0551   23.393   6.7594   17.220   8.1043 -0.000000 0.000000 
1 1 1    0    4    7 o  516.489   7.9209  898.727   27.436  872.299   38.821  925.098   38.779  508.866   11.373  524.112   11.028 -0.000000 0.000000 
1 1 1    0    4    8 o   98.403   4.0273   32.407   2.6137   29.913   3.4122   35.948   4.0657   93.884   5.4540  102.923   5.9270 -0.000000 0.000000 
1 1 1    0    4    9 o  127.204   3.7987   54.695   3.2316   53.998   4.5830   55.384   4.5574  126.386   5.4223  128.023   5.3217 -0.000000 0.000000 
1 1 1    0    4   10 o   16.000   6.2533   1.1853   0.9831   1.0738   1.4427   1.2819   1.3432   15.634   8.8710   16.366   8.8158 -0.000000 0.000000 
1 1 1    0    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   12 f  209.329   4.5291  147.685   6.3500  154.772   9.0929  140.939   8.8716  214.251   6.3321  204.406   6.4775 -0.000000 0.000000 
1 1 1    0    4   13 o  416.695   6.7818  585.480   18.944  612.894   26.938  558.657   26.645  426.392   9.4176  406.999   9.7611 -0.000000 0.000000 
1 1 1    0    4   14 o   78.865   4.8963   21.295   2.5395   23.545   3.7238   19.339   3.4722   82.863   6.7968   74.866   7.0497 -0.000000 0.000000 
1 1 1    0    4   15 o  282.516   7.6422  268.928   14.476  268.928   14.476   0.0000   0.0000  282.516   7.6422  282.516   7.6422 -0.000000 0.000000 
1 1 1    0    4   16 o  231.637   6.9548  180.786   10.797  180.786   10.797   0.0000   0.0000  231.637   6.9548  231.637   6.9548 -0.000000 0.000000 
1 1 1    0    4   17 o   61.203   10.132   13.582   3.8213   13.582   3.8213   0.0000   0.0000   61.203   10.132   61.203   10.132 -0.000000 0.000000 
1 1 1    0    4   18 f  413.046   9.7542  574.604   27.023  574.604   27.023   0.0000   0.0000  413.046   9.7542  413.046   9.7542 -0.000000 0.000000 
1 1 1    0    4   19 o   78.158   8.3266   21.227   4.2457   21.227   4.2457   0.0000   0.0000   78.158   8.3266   78.158   8.3266 -0.000000 0.000000 
1 1 1    0    4   20 o  301.841   8.1304  307.060   16.454  307.060   16.454   0.0000   0.0000  301.841   8.1304  301.841   8.1304 -0.000000 0.000000 
1 1 1    0    4   21 f   21.310   12.938   1.3969   3.4441   1.3969   3.4441   0.0000   0.0000   21.310   12.938   21.310   12.938 -0.000000 0.000000 
1 1 1    0    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   23 o  208.674   6.9715  146.972   9.7452  146.972   9.7452   0.0000   0.0000  208.674   6.9715  208.674   6.9715 -0.000000 0.000000 
1 1 1    0    4   24 o   92.329   7.9447   29.342   4.8422   29.342   4.8422   0.0000   0.0000   92.329   7.9447   92.329   7.9447 -0.000000 0.000000 
1 1 1    0    4   25 o  209.470   7.3441  148.337   10.303  148.337   10.303   0.0000   0.0000  209.470   7.3441  209.470   7.3441 -0.000000 0.000000 
1 1 1    0    4   26 o  406.379   6.9756  556.726   19.025  556.726   19.025   0.0000   0.0000  406.379   6.9756  406.379   6.9756 -0.000000 0.000000 
1 1 1    0    4   27 o  167.309   4.9994   94.405   5.6059   94.405   5.6059   0.0000   0.0000  167.309   4.9994  167.309   4.9994 -0.000000 0.000000 
1 1 1    0    4   28 o  145.201   5.1971   71.217   5.0531   71.217   5.0531   0.0000   0.0000  145.201   5.1971  145.201   5.1971 -0.000000 0.000000 
1 1 1    0    4   29 o   68.246   5.9663   16.042   2.6864   16.042   2.6864   0.0000   0.0000   68.246   5.9663   68.246   5.9663 -0.000000 0.000000 
1 1 1    0    4   30 o   96.377   5.7775   31.633   3.7086   31.633   3.7086   0.0000   0.0000   96.377   5.7775   96.377   5.7775 -0.000000 0.000000 
1 1 1    0    4   31 o   15.036   9.9224  -0.5271   2.5829  -0.5271   2.5829   0.0000   0.0000   15.036   9.9224   15.036   9.9224 -0.000000 0.000000 
1 1 1    0    4   32 o   63.851   7.6949   14.365   3.1727   14.365   3.1727   0.0000   0.0000   63.851   7.6949   63.851   7.6949 -0.000000 0.000000 
1 1 1    0    4   33 o  110.097   7.6219   41.574   5.5735   41.574   5.5735   0.0000   0.0000  110.097   7.6219  110.097   7.6219 -0.000000 0.000000 
1 1 1    0    4   34 o   26.568   14.189   3.5097   3.4512   3.5097   3.4512   0.0000   0.0000   26.568   14.189   26.568   14.189 -0.000000 0.000000 
1 1 1    0    4   35 o   88.990   9.4209   27.811   5.4859   27.811   5.4859   0.0000   0.0000   88.990   9.4209   88.990   9.4209 -0.000000 0.000000 
1 1 1    0    4   36 o  124.723   5.6541   52.871   4.7137   52.871   4.7137   0.0000   0.0000  124.723   5.6541  124.723   5.6541 -0.000000 0.000000 
1 1 1    0    4   37 o  120.663   5.6999   49.593   4.5954   49.593   4.5954   0.0000   0.0000  120.663   5.6999  120.663   5.6999 -0.000000 0.000000 
1 1 1    0    5    1 o  196.952   4.0090  130.445   5.2976  130.445   5.2976   0.0000   0.0000  196.952   4.0090  196.952   4.0090 -0.000000 0.000000 
1 1 1    0    5    2 o  510.097   7.7750  876.362   26.607  880.772   37.643  871.959   37.611  511.384   10.972  508.810   11.019 -0.000000 0.000000 
1 1 1    0    5    3 o  523.219   7.9587  921.874   27.936  921.637   39.532  922.110   39.483  523.151   11.264  523.287   11.247 -0.000000 0.000000 
1 1 1    0    5    4 o  192.430   4.0903  124.701   5.2742  128.072   7.5054  121.412   7.4131  195.010   5.7422  189.850   5.8267 -0.000000 0.000000 
1 1 1    0    5    5 o  428.694   6.7761  618.666   19.486  621.996   27.596  615.354   27.520  429.847   9.5703  427.540   9.5955 -0.000000 0.000000 
1 1 1    0    5    6 o  679.744   10.082  1558.22   45.975  1540.79   65.072  1575.60   64.966  675.924   14.350  683.565   14.165 -0.000000 0.000000 
1 1 1    0    5    7 o  262.432   4.8684  231.977   8.5663  231.758   12.184  232.192   12.047  262.305   6.9273  262.560   6.8425 -0.000000 0.000000 
1 1 1    0    5    8 o  270.636   7.0305  246.936   12.759   0.0000   0.0000  246.936   12.759  270.636   7.0305  270.636   7.0305 -0.000000 0.000000 
1 1 1    0    5    9 o   58.434   4.1634   11.782   1.5776   13.804   2.3126   10.021   2.1576   63.351   5.5328   53.518   6.2227 -0.000000 0.000000 
1 1 1    0    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   12 o  102.859   4.1194   35.912   2.8232   35.379   4.0391   36.421   3.9476  102.085   5.9375  103.633   5.7116 -0.000000 0.000000 
1 1 1    0    5   13 o   64.303   5.1819   14.561   2.1036   11.633   2.9518   17.583   2.9987   57.125   8.1808   71.482   6.3625 -0.000000 0.000000 
1 1 1    0    5   14 o  232.401   4.9234  181.653   7.6357  205.956   11.075  159.632   10.542  247.260   6.6804  217.543   7.2340 -0.000000 0.000000 
1 1 1    0    5   15 f  235.245   5.2179  186.607   8.1231  226.898   11.785  150.141   11.212  259.587   6.7707  210.902   7.9414 -0.000000 0.000000 
1 1 1    0    5   16 o  586.082   8.9868  1157.57   35.333  1153.83   50.081  1161.27   49.858  585.130   12.758  587.033   12.660 -0.000000 0.000000 
1 1 1    0    5   17 o  583.465   12.700  1147.81   49.711  1147.81   49.711   0.0000   0.0000  583.465   12.700  583.465   12.700 -0.000000 0.000000 
1 1 1    0    5   18 o   69.205   9.1196   16.920   4.0339   16.920   4.0339   0.0000   0.0000   69.205   9.1196   69.205   9.1196 -0.000000 0.000000 
1 1 1    0    5   19 o  124.360   6.8695   52.449   5.6972   52.449   5.6972   0.0000   0.0000  124.360   6.8695  124.360   6.8695 -0.000000 0.000000 
1 1 1    0    5   20 o   88.502   7.9005   26.965   4.6096   26.965   4.6096   0.0000   0.0000   88.502   7.9005   88.502   7.9005 -0.000000 0.000000 
1 1 1    0    5   21 o  347.400   8.8645  406.865   20.651  406.865   20.651   0.0000   0.0000  347.400   8.8645  347.400   8.8645 -0.000000 0.000000 
1 1 1    0    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   23 o  144.528   6.3548   70.651   6.1409   70.651   6.1409   0.0000   0.0000  144.528   6.3548  144.528   6.3548 -0.000000 0.000000 
1 1 1    0    5   24 f   57.025   12.176   12.369   4.0966   12.369   4.0966   0.0000   0.0000   57.025   12.176   57.025   12.176 -0.000000 0.000000 
1 1 1    0    5   25 o   18.018   10.319   1.3974   1.9765   1.3974   1.9765   0.0000   0.0000   18.018   10.319   18.018   10.319 -0.000000 0.000000 
1 1 1    0    5   26 o  311.906   5.9711  327.744   12.497  327.744   12.497   0.0000   0.0000  311.906   5.9711  311.906   5.9711 -0.000000 0.000000 
1 1 1    0    5   27 o   15.664   10.478  -1.0783   3.0478  -1.0783   3.0478   0.0000   0.0000   15.664   10.478   15.664   10.478 -0.000000 0.000000 
1 1 1    0    5   28 o  201.905   5.2244  137.485   7.0732  137.485   7.0732   0.0000   0.0000  201.905   5.2244  201.905   5.2244 -0.000000 0.000000 
1 1 1    0    5   29 f  156.823   5.1123   83.055   5.3712   83.055   5.3712   0.0000   0.0000  156.823   5.1123  156.823   5.1123 -0.000000 0.000000 
1 1 1    0    5   30 o  128.181   5.1405   55.593   4.4089   55.593   4.4089   0.0000   0.0000  128.181   5.1405  128.181   5.1405 -0.000000 0.000000 
1 1 1    0    5   31 o  100.100   5.6797   34.102   3.7900   34.102   3.7900   0.0000   0.0000  100.100   5.6797  100.100   5.6797 -0.000000 0.000000 
1 1 1    0    5   32 o  117.046   4.9324   46.385   3.8615   46.385   3.8615   0.0000   0.0000  117.046   4.9324  117.046   4.9324 -0.000000 0.000000 
1 1 1    0    5   33 o   24.635   12.273   3.0535   2.4659   3.0535   2.4659   0.0000   0.0000   24.635   12.273   24.635   12.273 -0.000000 0.000000 
1 1 1    0    5   34 o  100.417   8.2980   34.881   5.5080   34.881   5.5080   0.0000   0.0000  100.417   8.2980  100.417   8.2980 -0.000000 0.000000 
1 1 1    0    5   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   36 f  155.462   8.0178   82.855   8.3200   82.855   8.3200   0.0000   0.0000  155.462   8.0178  155.462   8.0178 -0.000000 0.000000 
1 1 1    0    5   37 o   20.152   12.703   0.8176   3.6399   0.8176   3.6399   0.0000   0.0000   20.152   12.703   20.152   12.703 -0.000000 0.000000 
1 1 1    0    6    0 f  521.239   7.8976  914.143   27.617  911.329   39.045  916.960   39.066  520.434   11.183  522.044   11.155 0.000000 0.000000 
1 1 1    0    6    1 o  319.326   3.7926  342.834   8.1266  335.033   11.492  350.636   11.493  315.685   5.4244  322.967   5.3022 -0.000000 0.000000 
1 1 1    0    6    2 o  429.672   6.7619  621.823   19.471  589.421   27.506  654.367   27.566  418.402   9.8012  440.941   9.3182 -0.000000 0.000000 
1 1 1    0    6    3 o  217.152   4.3442  158.855   6.3123  171.301   8.9929  146.767   8.8624  225.579   5.9455  208.725   6.3356 -0.000000 0.000000 
1 1 1    0    6    4 o  406.995   6.5076  557.780   17.764  569.993   25.170  545.659   25.074  411.451   9.1190  402.538   9.2865 -0.000000 0.000000 
1 1 1    0    6    5 o   76.858   3.5329   20.084   1.8032   21.539   2.5841   18.702   2.5173   79.629   4.8741   74.087   5.1154 -0.000000 0.000000 
1 1 1    0    6    6 o  390.741   6.3475  514.722   16.631  532.243   23.597  497.430   23.443  397.380   8.8522  384.102   9.0995 -0.000000 0.000000 
1 1 1    0    6    7 o   45.159   4.4552   7.2889   1.2561   6.3754   1.7839   8.1870   1.7689   41.937   6.8941   48.381   5.6449 -0.000000 0.000000 
1 1 1    0    6    8 o  104.385   3.7775   37.041   2.6211   33.426   3.7177   40.614   3.6960   99.215   5.6210  109.556   5.0479 -0.000000 0.000000 
1 1 1    0    6    9 o  254.807   6.9378  218.960   11.852  218.960   11.852   0.0000   0.0000  254.807   6.9378  254.807   6.9378 -0.000000 0.000000 
1 1 1    0    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   12 o  114.608   5.1283   48.029   3.6042   31.523   5.5197   60.298   4.7587   95.589   8.7679  133.627   5.3219 -0.000000 0.000000 
1 1 1    0    6   13 o  156.145   4.3447   82.385   4.5363   79.779   6.4711   84.902   6.3609  153.684   6.2939  158.607   5.9912 -0.000000 0.000000 
1 1 1    0    6   14 o  253.835   5.8290  222.682   9.6085  245.019   12.569  191.273   14.905  269.741   6.9488  237.929   9.3607 -0.000000 0.000000 
1 1 1    0    6   15 o  651.442   13.939  1431.01   60.918  1431.01   60.918   0.0000   0.0000  651.442   13.939  651.442   13.939 -0.000000 0.000000 
1 1 1    0    6   16 o   19.330   8.2920   0.9974   2.0238   1.9131   2.9463   0.1793   2.7848   21.577   12.493   17.082   10.907 -0.000000 0.000000 
1 1 1    0    6   17 o  362.982   6.2822  443.582   15.291  455.484   21.807  432.070   21.446  367.784   8.8405  358.179   8.9281 -0.000000 0.000000 
1 1 1    0    6   18 o   91.241   4.9428   28.300   2.9162   29.232   4.6881   27.712   3.7244   92.307   7.6852   90.176   6.2179 -0.000000 0.000000 
1 1 1    0    6   19 o  108.663   7.1115   40.200   5.1386   40.200   5.1386   0.0000   0.0000  108.663   7.1115  108.663   7.1115 -0.000000 0.000000 
1 1 1    0    6   20 f  646.153   13.975  1410.62   60.580  1410.62   60.580   0.0000   0.0000  646.153   13.975  646.153   13.975 -0.000000 0.000000 
1 1 1    0    6   21 o  226.550   7.3992  173.186   11.230  173.186   11.230   0.0000   0.0000  226.550   7.3992  226.550   7.3992 -0.000000 0.000000 
1 1 1    0    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   23 o  151.582   7.0059   77.811   7.0972   77.811   7.0972   0.0000   0.0000  151.582   7.0059  151.582   7.0059 -0.000000 0.000000 
1 1 1    0    6   24 o  131.706   7.2251   58.947   6.3466   58.947   6.3466   0.0000   0.0000  131.706   7.2251  131.706   7.2251 -0.000000 0.000000 
1 1 1    0    6   25 o  421.187   10.217  600.776   28.861  600.776   28.861   0.0000   0.0000  421.187   10.217  421.187   10.217 -0.000000 0.000000 
1 1 1    0    6   26 o  148.617   4.8679   74.521   4.8467   74.521   4.8467   0.0000   0.0000  148.617   4.8679  148.617   4.8679 -0.000000 0.000000 
1 1 1    0    6   27 o   95.980   4.7023   31.203   3.0144   31.203   3.0144   0.0000   0.0000   95.980   4.7023   95.980   4.7023 -0.000000 0.000000 
1 1 1    0    6   28 o  130.977   5.0162   57.976   4.3976   57.976   4.3976   0.0000   0.0000  130.977   5.0162  130.977   5.0162 -0.000000 0.000000 
1 1 1    0    6   29 o  159.315   7.5889   86.299   8.0775   86.299   8.0775   0.0000   0.0000  159.315   7.5889  159.315   7.5889 -0.000000 0.000000 
1 1 1    0    6   30 o   24.404   13.833   2.6977   3.5029   2.6977   3.5029   0.0000   0.0000   24.404   13.833   24.404   13.833 -0.000000 0.000000 
1 1 1    0    6   31 o  110.221   6.4990   41.411   4.7724   41.411   4.7724   0.0000   0.0000  110.221   6.4990  110.221   6.4990 -0.000000 0.000000 
1 1 1    0    6   32 o   23.306   13.765   2.1530   3.6978   2.1530   3.6978   0.0000   0.0000   23.306   13.765   23.306   13.765 -0.000000 0.000000 
1 1 1    0    6   33 f  179.966   7.3869  110.075   8.8936  110.075   8.8936   0.0000   0.0000  179.966   7.3869  179.966   7.3869 -0.000000 0.000000 
1 1 1    0    6   34 o   67.914   7.2914   16.139   3.2287   16.139   3.2287   0.0000   0.0000   67.914   7.2914   67.914   7.2914 -0.000000 0.000000 
1 1 1    0    6   35 o  170.629   7.9872   99.607   9.1068   99.607   9.1068   0.0000   0.0000  170.629   7.9872  170.629   7.9872 -0.000000 0.000000 
1 1 1    0    6   36 o   15.183   10.449  -2.4054   3.5057  -2.4054   3.5057   0.0000   0.0000   15.183   10.449   15.183   10.449 -0.000000 0.000000 
1 1 1    0    6   37 o   33.643   12.103   5.1595   2.5034   5.1595   2.5034   0.0000   0.0000   33.643   12.103   33.643   12.103 -0.000000 0.000000 
1 1 1    0    7    1 o  176.344   2.7494  104.656   3.2495   99.345   4.5890  109.997   4.6021  171.841   3.9813  180.848   3.7930 -0.000000 0.000000 
1 1 1    0    7    2 o  387.815   5.3371  501.606   13.118  492.465   16.029  520.150   22.828  382.651   6.2412  392.980   8.6594 -0.000000 0.000000 
1 1 1    0    7    3 o  198.511   4.1816  132.824   5.5619  129.636   7.8829  135.985   7.8487  196.122   5.9977  200.900   5.8285 -0.000000 0.000000 
1 1 1    0    7    4 o  526.785   8.0682  937.467   28.507  960.056   40.372  915.003   40.259  533.157   11.287  520.413   11.532 -0.000000 0.000000 
1 1 1    0    7    5 f   80.680   3.5992   22.132   1.9313   23.135   2.7635   21.175   2.7001   82.498   5.0309   78.861   5.1486 -0.000000 0.000000 
1 1 1    0    7    6 o  157.736   3.9582   84.080   4.1765   79.981   5.9234   88.131   5.8896  153.872   5.7504  161.600   5.4409 -0.000000 0.000000 
1 1 1    0    7    7 o   20.803   6.4523   2.0764   0.9545   2.4520   1.3784   1.7304   1.3229   22.915   9.2064   18.690   9.0428 -0.000000 0.000000 
1 1 1    0    7    8 o   66.081   3.9809   14.989   1.7362   15.638   2.4902   14.375   2.4220   67.515   5.5799   64.648   5.6795 -0.000000 0.000000 
1 1 1    0    7    9 o   20.317   9.4491   2.0303   1.4312   0.0000   0.0000   2.0303   1.4312   20.317   9.4491   20.317   9.4491 -0.000000 0.000000 
1 1 1    0    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   11 o  473.336   7.5021  756.228   23.819  748.130   33.752  764.263   33.618  470.790   10.688  475.882   10.531 -0.000000 0.000000 
1 1 1    0    7   12 f   67.733   4.7055   15.898   2.0870   16.677   2.9069   15.069   2.9981   69.589   6.3412   65.877   6.9540 -0.000000 0.000000 
1 1 1    0    7   13 o  343.891   5.9898  398.381   13.814  397.382   19.619  399.364   19.453  343.456   8.5176  344.325   8.4238 -0.000000 0.000000 
1 1 1    0    7   14 o  377.859   6.4077  480.791   16.238  488.282   23.091  473.463   22.839  380.778   9.0413  374.941   9.0822 -0.000000 0.000000 
1 1 1    0    7   15 o  742.270   11.051  1858.57   55.021  1910.31   77.979  1807.26   77.644  752.613   15.443  731.927   15.813 -0.000000 0.000000 
1 1 1    0    7   16 o  486.033   7.7454  795.840   25.247  818.367   35.876  773.737   35.536  492.872   10.850  479.194   11.056 -0.000000 0.000000 
1 1 1    0    7   17 o  321.571   5.8762  348.274   12.669  355.220   18.083  341.578   17.756  324.726   8.3043  318.416   8.3161 -0.000000 0.000000 
1 1 1    0    7   18 o   79.232   5.7230   21.848   2.9492   20.026   4.2309   23.569   4.1130   75.745   8.6040   82.719   7.5485 -0.000000 0.000000 
1 1 1    0    7   19 f   60.038   7.6915   13.130   2.6384   18.699   4.0156   8.8997   3.4999   73.128   8.4731   46.949   12.839 -0.000000 0.000000 
1 1 1    0    7   20 o  540.198   12.081  985.135   43.778  985.135   43.778   0.0000   0.0000  540.198   12.081  540.198   12.081 -0.000000 0.000000 
1 1 1    0    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   23 o   27.559   14.201   3.7697   3.3635   3.7697   3.3635   0.0000   0.0000   27.559   14.201   27.559   14.201 -0.000000 0.000000 
1 1 1    0    7   24 o   85.779   8.1681   25.466   4.6074   25.466   4.6074   0.0000   0.0000   85.779   8.1681   85.779   8.1681 -0.000000 0.000000 
1 1 1    0    7   25 o  280.665   8.1317  266.239   15.298  266.239   15.298   0.0000   0.0000  280.665   8.1317  280.665   8.1317 -0.000000 0.000000 
1 1 1    0    7   26 o   96.269   7.9919   31.888   5.0850   31.888   5.0850   0.0000   0.0000   96.269   7.9919   96.269   7.9919 -0.000000 0.000000 
1 1 1    0    7   27 f  103.924   7.7754   37.047   5.3568   37.047   5.3568   0.0000   0.0000  103.924   7.7754  103.924   7.7754 -0.000000 0.000000 
1 1 1    0    7   28 o   16.447   10.343   0.4551   2.3971   0.4551   2.3971   0.0000   0.0000   16.447   10.343   16.447   10.343 -0.000000 0.000000 
1 1 1    0    7   29 o  128.087   5.2598   55.530   4.5072   55.530   4.5072   0.0000   0.0000  128.087   5.2598  128.087   5.2598 -0.000000 0.000000 
1 1 1    0    7   30 o   44.014   7.8085   7.1248   2.0914   7.1248   2.0914   0.0000   0.0000   44.014   7.8085   44.014   7.8085 -0.000000 0.000000 
1 1 1    0    7   31 o  188.396   5.2684  119.851   6.6538  119.851   6.6538   0.0000   0.0000  188.396   5.2684  188.396   5.2684 -0.000000 0.000000 
1 1 1    0    7   32 o  105.084   7.6189   37.924   5.3118   37.924   5.3118   0.0000   0.0000  105.084   7.6189  105.084   7.6189 -0.000000 0.000000 
1 1 1    0    7   33 f   44.220   13.966   8.3986   3.6460   8.3986   3.6460   0.0000   0.0000   44.220   13.966   44.220   13.966 -0.000000 0.000000 
1 1 1    0    7   34 o  185.902   5.1811  116.777   6.4571  116.777   6.4571   0.0000   0.0000  185.902   5.1811  185.902   5.1811 -0.000000 0.000000 
1 1 1    0    7   35 o  114.257   8.4746   45.134   6.4205   45.134   6.4205   0.0000   0.0000  114.257   8.4746  114.257   8.4746 -0.000000 0.000000 
1 1 1    0    7   36 o  126.080   8.1040   54.837   6.7968   54.837   6.7968   0.0000   0.0000  126.080   8.1040  126.080   8.1040 -0.000000 0.000000 
1 1 1    0    7   37 o  180.621   5.5011  110.803   6.6589  110.803   6.6589   0.0000   0.0000  180.621   5.5011  180.621   5.5011 -0.000000 0.000000 
1 1 1    0    8    0 o  322.359   5.4488  350.082   11.780  353.196   16.650  346.962   16.669  323.802   7.6666  320.916   7.7446 0.000000 0.000000 
1 1 1    0    8    1 f  120.846   2.4805   49.214   2.0070   46.367   2.8279   52.103   2.8487  117.304   3.5974  124.387   3.4161 -0.000000 0.000000 
1 1 1    0    8    2 o   12.295   4.7006   0.5368   0.5060   0.2841   0.5963   1.1872   0.9566   9.1094   5.4566   15.481   7.6555 -0.000000 0.000000 
1 1 1    0    8    3 o   56.870   3.5840   11.156   1.3400   10.435   1.9116   11.852   1.8788   54.954   5.2925   58.785   4.8342 -0.000000 0.000000 
1 1 1    0    8    4 o  160.980   3.9362   87.492   4.2424   86.032   6.0479   88.906   5.9525  159.639   5.6573  162.321   5.4746 -0.000000 0.000000 
1 1 1    0    8    5 o  170.264   4.0425   97.783   4.6098  100.221   6.5855   95.441   6.4549  172.354   5.7037  168.175   5.7303 -0.000000 0.000000 
1 1 1    0    8    6 o   83.671   3.7112   23.835   2.0641   23.177   2.9624   24.457   2.8776   82.502   5.3998   84.840   5.0926 -0.000000 0.000000 
1 1 1    0    8    7 o  337.960   5.7944  385.317   13.122  406.554   18.682  364.637   18.436  347.201   8.0220  328.720   8.3633 -0.000000 0.000000 
1 1 1    0    8    8 f  240.830   4.7619  195.442   7.6874  198.548   10.954  192.428   10.791  242.720   6.7317  238.941   6.7371 -0.000000 0.000000 
1 1 1    0    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   11 o  224.456   4.7663  169.819   7.1694  167.735   10.153  171.891   10.125  223.072   6.7915  225.839   6.6892 -0.000000 0.000000 
1 1 1    0    8   12 o   91.114   4.3430   28.279   2.6288   28.513   3.6808   28.035   3.7558   91.524   6.0491   90.704   6.2332 -0.000000 0.000000 
1 1 1    0    8   13 o  326.419   5.8062  358.798   12.709  360.835   18.077  356.806   17.872  327.335   8.2350  325.504   8.1874 -0.000000 0.000000 
1 1 1    0    8   14 o  530.853   11.681  949.318   41.596   0.0000   0.0000  949.318   41.596  530.853   11.681  530.853   11.681 -0.000000 0.000000 
1 1 1    0    8   15 o  223.611   4.9300  168.518   7.3814  159.911   10.371  177.354   10.508  217.791   7.1076  229.430   6.8338 -0.000000 0.000000 
1 1 1    0    8   16 o  669.897   10.145  1514.66   45.577  1471.40   64.508  1557.79   64.404  660.280   14.564  679.515   14.127 -0.000000 0.000000 
1 1 1    0    8   17 o  624.792   9.5534  1317.12   40.039  1301.59   56.782  1332.48   56.467  621.097   13.628  628.487   13.392 -0.000000 0.000000 
1 1 1    0    8   18 o  573.391   12.567  1109.95   48.339   0.0000   0.0000  1109.95   48.339  573.391   12.567  573.391   12.567 -0.000000 0.000000 
1 1 1    0    8   19 o  354.640   6.2919  423.821   14.961  435.872   21.336  412.164   20.984  359.615   8.8466  349.665   8.9492 -0.000000 0.000000 
1 1 1    0    8   20 o  307.651   8.3178  319.297   17.157  319.297   17.157   0.0000   0.0000  307.651   8.3178  307.651   8.3178 -0.000000 0.000000 
1 1 1    0    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   23 o  110.905   6.6863   41.856   4.9385   41.856   4.9385   0.0000   0.0000  110.905   6.6863  110.905   6.6863 -0.000000 0.000000 
1 1 1    0    8   24 o  291.128   8.2970  286.562   16.192  286.562   16.192   0.0000   0.0000  291.128   8.2970  291.128   8.2970 -0.000000 0.000000 
1 1 1    0    8   25 o  241.834   7.7919  197.791   12.625  197.791   12.625   0.0000   0.0000  241.834   7.7919  241.834   7.7919 -0.000000 0.000000 
1 1 1    0    8   26 o  160.224   7.2721   87.050   7.7882   87.050   7.7882   0.0000   0.0000  160.224   7.2721  160.224   7.2721 -0.000000 0.000000 
1 1 1    0    8   27 o  313.623   8.7212  333.128   18.336  333.128   18.336   0.0000   0.0000  313.623   8.7212  313.623   8.7212 -0.000000 0.000000 
1 1 1    0    8   28 o  128.157   4.8953   55.524   4.1992   55.524   4.1992   0.0000   0.0000  128.157   4.8953  128.157   4.8953 -0.000000 0.000000 
1 1 1    0    8   29 o  224.956   5.3656  170.730   8.0956  170.730   8.0956   0.0000   0.0000  224.956   5.3656  224.956   5.3656 -0.000000 0.000000 
1 1 1    0    8   30 o  335.206   8.9257  381.667   20.061  381.667   20.061   0.0000   0.0000  335.206   8.9257  335.206   8.9257 -0.000000 0.000000 
1 1 1    0    8   31 o   95.383   5.6638   30.992   3.5988   30.992   3.5988   0.0000   0.0000   95.383   5.6638   95.383   5.6638 -0.000000 0.000000 
1 1 1    0    8   32 o  161.126   7.2380   88.283   7.7961   88.283   7.7961   0.0000   0.0000  161.126   7.2380  161.126   7.2380 -0.000000 0.000000 
1 1 1    0    8   33 o  124.358   5.3681   52.444   4.4642   52.444   4.4642   0.0000   0.0000  124.358   5.3681  124.358   5.3681 -0.000000 0.000000 
1 1 1    0    8   34 o   47.515   8.0085   8.2689   2.3375   8.2689   2.3375   0.0000   0.0000   47.515   8.0085   47.515   8.0085 -0.000000 0.000000 
1 1 1    0    8   35 o   33.251   15.241   5.6136   3.7181   5.6136   3.7181   0.0000   0.0000   33.251   15.241   33.251   15.241 -0.000000 0.000000 
1 1 1    0    8   36 o   13.088   9.3699  -5.7958   3.8132  -5.7958   3.8132   0.0000   0.0000   13.088   9.3699   13.088   9.3699 -0.000000 0.000000 
1 1 1    0    9    1 o  112.048   2.4817   42.311   1.8623   40.683   2.6269   43.956   2.6407  109.868   3.5688  114.227   3.4494 -0.000000 0.000000 
1 1 1    0    9    2 o  209.910   3.7234  148.252   4.9246  147.942   6.0098  148.886   8.5918  209.687   4.2717  210.134   6.0999 -0.000000 0.000000 
1 1 1    0    9    3 o   75.699   3.1588   19.981   1.4786   20.985   1.8147   17.997   2.5504   78.808   3.4438   72.591   5.2964 -0.000000 0.000000 
1 1 1    0    9    4 o  182.056   4.1360  111.822   5.0440  109.451   7.1395  114.185   7.1271  180.113   5.9169  183.999   5.7807 -0.000000 0.000000 
1 1 1    0    9    5 o  120.724   3.7698   49.343   3.0358   45.589   4.2911   53.105   4.2955  116.062   5.5340  125.386   5.1206 -0.000000 0.000000 
1 1 1    0    9    6 o  146.670   3.9902   72.619   3.9165   72.599   5.5885   72.637   5.4904  146.644   5.6942  146.696   5.5915 -0.000000 0.000000 
1 1 1    0    9    7 o   50.982   4.6056   9.0334   1.4894   9.9354   2.3251   8.4058   1.9395   53.088   6.8325   48.875   6.1776 -0.000000 0.000000 
1 1 1    0    9    8 o  258.096   4.9645  224.415   8.5877  232.478   12.286  216.711   12.009  262.643   6.9764  253.549   7.0650 -0.000000 0.000000 
1 1 1    0    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   10 o  207.957   6.5701  145.791   9.1550  145.791   9.1550   0.0000   0.0000  207.957   6.5701  207.957   6.5701 -0.000000 0.000000 
1 1 1    0    9   11 o   19.552   8.1225   1.4122   1.8433   2.0613   2.4676   0.5927   2.7726   21.197   11.764   17.907   11.203 -0.000000 0.000000 
1 1 1    0    9   12 o  103.972   4.6593   36.750   3.2146   36.657   4.3861   36.857   4.7249  103.877   6.3415  104.067   6.8280 -0.000000 0.000000 
1 1 1    0    9   13 o  230.963   4.9283  179.452   7.6174  193.491   10.990  166.472   10.567  239.681   6.8404  222.245   7.0965 -0.000000 0.000000 
1 1 1    0    9   14 o  194.444   6.6933  127.494   8.7169  127.494   8.7169   0.0000   0.0000  194.444   6.6933  194.444   6.6933 -0.000000 0.000000 
1 1 1    0    9   15 o  245.571   5.5899  203.809   8.8714  139.107   12.070  279.829   13.083  202.815   8.9007  288.327   6.7652 -0.000000 0.000000 
1 1 1    0    9   16 o  223.044   5.0153  167.718   7.4901  159.798   10.536  175.810   10.650  217.688   7.2251  228.401   6.9577 -0.000000 0.000000 
1 1 1    0    9   17 o  336.603   6.0736  382.106   13.696  363.013   19.359  401.240   19.380  328.132   8.7994  345.074   8.3739 -0.000000 0.000000 
1 1 1    0    9   18 f   32.300   8.8523   4.7126   1.7803   5.0790   2.9546   4.5037   2.2308   32.793   13.531   31.808   11.418 -0.000000 0.000000 
1 1 1    0    9   19 o  308.148   5.8314  320.253   12.047  317.685   17.098  322.785   16.978  306.908   8.3092  309.388   8.1841 -0.000000 0.000000 
1 1 1    0    9   20 o  213.307   5.0405  153.590   7.2012  153.428   10.271  153.747   10.100  213.186   7.1924  213.428   7.0638 -0.000000 0.000000 
1 1 1    0    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   22 o  141.439   6.8146   67.821   6.4387   67.821   6.4387   0.0000   0.0000  141.439   6.8146  141.439   6.8146 -0.000000 0.000000 
1 1 1    0    9   23 o  176.959   7.2190  106.010   8.5467  106.010   8.5467   0.0000   0.0000  176.959   7.2190  176.959   7.2190 -0.000000 0.000000 
1 1 1    0    9   24 o   13.957   9.6730  -2.6412   3.1358  -2.6412   3.1358   0.0000   0.0000   13.957   9.6730   13.957   9.6730 -0.000000 0.000000 
1 1 1    0    9   25 o  185.869   7.3184  116.959   9.1030  116.959   9.1030   0.0000   0.0000  185.869   7.3184  185.869   7.3184 -0.000000 0.000000 
1 1 1    0    9   26 o  124.068   7.4059   52.478   6.1203   52.478   6.1203   0.0000   0.0000  124.068   7.4059  124.068   7.4059 -0.000000 0.000000 
1 1 1    0    9   27 o  177.744   7.3466  107.157   8.7354  107.157   8.7354   0.0000   0.0000  177.744   7.3466  177.744   7.3466 -0.000000 0.000000 
1 1 1    0    9   28 o  247.156   8.0138  207.169   13.270  207.169   13.270   0.0000   0.0000  247.156   8.0138  247.156   8.0138 -0.000000 0.000000 
1 1 1    0    9   29 o  123.424   5.1362   51.572   4.2405   51.572   4.2405   0.0000   0.0000  123.424   5.1362  123.424   5.1362 -0.000000 0.000000 
1 1 1    0    9   30 o   14.788   9.6249  -0.1742   2.3076  -0.1742   2.3076   0.0000   0.0000   14.788   9.6249   14.788   9.6249 -0.000000 0.000000 
1 1 1    0    9   31 o   42.059   10.363   6.9777   2.5344   6.9777   2.5344   0.0000   0.0000   42.059   10.363   42.059   10.363 -0.000000 0.000000 
1 1 1    0    9   32 o   98.372   7.6772   33.336   5.0008   33.336   5.0008   0.0000   0.0000   98.372   7.6772   98.372   7.6772 -0.000000 0.000000 
1 1 1    0    9   33 o   48.534   8.8109   8.7254   2.5913   8.7254   2.5913   0.0000   0.0000   48.534   8.8109   48.534   8.8109 -0.000000 0.000000 
1 1 1    0    9   34 o   11.287   7.2793   0.0000   1.2800   0.0000   1.2800   0.0000   0.0000   11.287   7.2793   11.287   7.2793 -0.000000 0.000000 
1 1 1    0    9   35 o   57.448   13.427   13.079   4.5030   13.079   4.5030   0.0000   0.0000   57.448   13.427   57.448   13.427 -0.000000 0.000000 
1 1 1    0    9   36 o   30.902   15.358   5.0248   3.8576   5.0248   3.8576   0.0000   0.0000   30.902   15.358   30.902   15.358 -0.000000 0.000000 
1 1 1    0   10    0 o  1030.22   14.895  3590.69  102.956  3614.88  145.594  3566.50  145.611  1033.72   20.992  1026.71   21.138 0.000000 0.000000 
1 1 1    0   10    1 f  378.169   4.3487  481.224   11.032  500.513   15.627  462.063   15.575  385.743   6.0357  370.594   6.2621 -0.000000 0.000000 
1 1 1    0   10    2 o  252.234   4.0879  213.285   6.5196  211.561   7.9694  216.774   11.336  250.798   4.7354  253.669   6.6649 -0.000000 0.000000 
1 1 1    0   10    3 o  717.264   9.2139  1740.73   41.724  1748.05   51.069  1726.03   72.361  720.213   10.564  714.315   15.099 -0.000000 0.000000 
1 1 1    0   10    4 o   97.230   3.6934   32.043   2.3956   31.580   3.3823   32.511   3.3937   96.513   5.2539   97.948   5.1925 -0.000000 0.000000 
1 1 1    0   10    5 o   98.093   3.7404   32.610   2.4472   33.423   3.4940   31.828   3.4287   99.306   5.2730   96.881   5.3062 -0.000000 0.000000 
1 1 1    0   10    6 o   53.459   4.6816   10.033   1.6103   10.216   2.3293   9.8664   2.2285   53.910   6.7149   53.008   6.5254 -0.000000 0.000000 
1 1 1    0   10    7 o  473.956   7.4684  757.438   23.743  748.644   33.632  766.177   33.524  471.194   10.640  476.718   10.483 -0.000000 0.000000 
1 1 1    0   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   10 o  680.635   10.222  1563.19   46.651  1506.56   66.050  1619.57   65.899  668.253   14.734  693.018   14.173 -0.000000 0.000000 
1 1 1    0   10   11 o  451.708   7.2846  687.494   22.058  660.126   31.233  714.725   31.155  442.693   10.519  460.723   10.080 -0.000000 0.000000 
1 1 1    0   10   12 o  580.046   8.9239  1134.36   34.720  1114.93   49.195  1153.64   49.008  575.067   12.753  585.026   12.487 -0.000000 0.000000 
1 1 1    0   10   13 o   31.501   9.9031   4.4527   2.4080   2.4051   3.2101   7.0876   3.6414   23.387   13.248   39.614   14.724 -0.000000 0.000000 
1 1 1    0   10   14 o  186.388   4.9442  116.559   6.1505  127.987   9.1106  106.989   8.3370  194.769   6.9856  178.008   6.9985 -0.000000 0.000000 
1 1 1    0   10   15 o  402.122   6.8138  544.561   18.360  577.673   26.276  512.968   25.666  414.107   9.4593  390.137   9.8099 -0.000000 0.000000 
1 1 1    0   10   16 o  185.362   4.8024  115.965   5.9584  116.176   8.5299  115.763   8.3266  185.518   6.8679  185.207   6.7145 -0.000000 0.000000 
1 1 1    0   10   17 o  324.525   8.3668  354.942   18.207   0.0000   0.0000  354.942   18.207  324.525   8.3668  324.525   8.3668 -0.000000 0.000000 
1 1 1    0   10   18 o   31.131   9.7156   4.7159   2.1420   4.9663   2.8733   4.4027   3.2137   32.437   13.337   29.825   14.132 -0.000000 0.000000 
1 1 1    0   10   19 o  602.066   13.162  1226.99   53.162   0.0000   0.0000  1226.99   53.162  602.066   13.162  602.066   13.162 -0.000000 0.000000 
1 1 1    0   10   20 o   88.623   7.5187   26.995   4.4008   0.0000   0.0000   26.995   4.4008   88.623   7.5187   88.623   7.5187 -0.000000 0.000000 
1 1 1    0   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   22 o   32.692   8.3685   4.5418   1.6063   5.5659   2.8294   4.0548   1.9513   35.070   12.960   30.315   10.591 -0.000000 0.000000 
1 1 1    0   10   23 o  158.538   6.9330   85.127   7.3495   85.127   7.3495   0.0000   0.0000  158.538   6.9330  158.538   6.9330 -0.000000 0.000000 
1 1 1    0   10   24 o   72.862   8.0607   18.546   3.8209   18.546   3.8209   0.0000   0.0000   72.862   8.0607   72.862   8.0607 -0.000000 0.000000 
1 1 1    0   10   25 f   63.747   7.4003   14.242   3.0568   14.242   3.0568   0.0000   0.0000   63.747   7.4003   63.747   7.4003 -0.000000 0.000000 
1 1 1    0   10   26 o   16.959   11.274  -0.9593   3.4345  -0.9593   3.4345   0.0000   0.0000   16.959   11.274   16.959   11.274 -0.000000 0.000000 
1 1 1    0   10   27 o   88.174   8.8527   27.087   5.1210   27.087   5.1210   0.0000   0.0000   88.174   8.8527   88.174   8.8527 -0.000000 0.000000 
1 1 1    0   10   28 o   19.794   12.456   0.6826   3.4828   0.6826   3.4828   0.0000   0.0000   19.794   12.456   19.794   12.456 -0.000000 0.000000 
1 1 1    0   10   29 o   27.825   14.708   3.8604   3.6763   3.8604   3.6763   0.0000   0.0000   27.825   14.708   27.825   14.708 -0.000000 0.000000 
1 1 1    0   10   30 o   50.732   7.6691   9.2700   2.4363   9.2700   2.4363   0.0000   0.0000   50.732   7.6691   50.732   7.6691 -0.000000 0.000000 
1 1 1    0   10   31 f  133.849   7.2108   61.079   6.4388   61.079   6.4388   0.0000   0.0000  133.849   7.2108  133.849   7.2108 -0.000000 0.000000 
1 1 1    0   10   32 o   25.223   13.201   3.1931   2.9401   3.1931   2.9401   0.0000   0.0000   25.223   13.201   25.223   13.201 -0.000000 0.000000 
1 1 1    0   10   33 o   85.232   5.9907   24.902   3.3901   24.902   3.3901   0.0000   0.0000   85.232   5.9907   85.232   5.9907 -0.000000 0.000000 
1 1 1    0   10   34 o  129.877   5.2622   57.236   4.5727   57.236   4.5727   0.0000   0.0000  129.877   5.2622  129.877   5.2622 -0.000000 0.000000 
1 1 1    0   10   35 f   11.785   8.1790  -1.8952   2.2613  -1.8952   2.2613   0.0000   0.0000   11.785   8.1790   11.785   8.1790 -0.000000 0.000000 
1 1 1    0   11    1 o   26.392   11.607   3.3689   2.1542   3.3689   2.1542   0.0000   0.0000   26.392   11.607   26.392   11.607 -0.000000 0.000000 
1 1 1    0   11    2 f  330.610   8.0005  368.242   17.740  368.242   17.740   0.0000   0.0000  330.610   8.0005  330.610   8.0005 -0.000000 0.000000 
1 1 1    0   11    3 o   27.450   7.1418   3.2860   1.1580   3.6045   2.0891   3.1448   1.3914   27.659   11.372   27.242   8.6428 -0.000000 0.000000 
1 1 1    0   11    4 o  420.192   5.8129  592.742   15.443  589.303   18.881  599.695   26.843  418.543   6.7212  421.840   9.4860 -0.000000 0.000000 
1 1 1    0   11    5 o  279.307   5.1421  262.802   9.6305  263.575   13.655  262.037   13.584  279.716   7.2803  278.899   7.2639 -0.000000 0.000000 
1 1 1    0   11    6 o  480.895   7.5520  779.539   24.347  814.408   34.542  745.112   34.322  491.634   10.473  470.156   10.883 -0.000000 0.000000 
1 1 1    0   11    7 o   38.742   6.5336   5.9642   1.4528   5.0977   2.2018   6.6324   1.9335   34.866   10.748   42.619   7.4323 -0.000000 0.000000 
1 1 1    0   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11    9 o  181.057   6.2479  110.526   7.5765  110.526   7.5765   0.0000   0.0000  181.057   6.2479  181.057   6.2479 -0.000000 0.000000 
1 1 1    0   11   10 o  294.360   5.4683  291.988   10.780  275.339   15.221  308.744   15.270  285.894   7.9416  302.825   7.5192 -0.000000 0.000000 
1 1 1    0   11   11 o  550.508   8.5165  1021.41   31.447  1045.84   44.615  997.288   44.333  557.077   11.938  543.939   12.150 -0.000000 0.000000 
1 1 1    0   11   12 o  222.860   4.8884  167.395   7.2968  160.830   10.283  174.054   10.356  218.433   7.0261  227.288   6.7984 -0.000000 0.000000 
1 1 1    0   11   13 f  362.944   6.4507  446.073   15.539  370.544   21.822  523.775   22.134  331.460   9.8227  394.428   8.3643 -0.000000 0.000000 
1 1 1    0   11   14 o  350.839   6.2484  414.347   14.684  442.969   21.105  387.491   20.444  362.614   8.6778  339.063   8.9924 -0.000000 0.000000 
1 1 1    0   11   15 o   99.179   5.4951   33.584   3.6002   35.104   5.3115   32.292   4.8967  101.247   7.9232   97.110   7.6161 -0.000000 0.000000 
1 1 1    0   11   16 o  143.850   4.9278   70.015   4.7224   70.577   6.9478   69.533   6.4384  144.348   7.2081  143.352   6.7214 -0.000000 0.000000 
1 1 1    0   11   17 o  151.444   4.8920   77.728   4.9373   76.006   7.2149   79.244   6.7710  149.804   7.2096  153.084   6.6142 -0.000000 0.000000 
1 1 1    0   11   18 f  212.280   5.3582  152.885   7.5816  162.663   10.476  142.130   10.987  219.539   7.1221  205.020   8.0073 -0.000000 0.000000 
1 1 1    0   11   19 o   77.449   5.8647   20.936   2.9420   18.696   4.1550   23.189   4.1663   72.963   8.8223   81.934   7.7297 -0.000000 0.000000 
1 1 1    0   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   22 o  258.856   5.4795  226.482   9.5036  220.442   13.438  232.525   13.442  255.371   7.8525  262.340   7.6444 -0.000000 0.000000 
1 1 1    0   11   23 o   44.317   8.5244   8.1422   2.2693   11.187   3.2806   5.3480   3.1424   55.172   9.7673   33.463   13.974 -0.000000 0.000000 
1 1 1    0   11   24 o   43.993   12.427   7.9264   3.1794   7.9264   3.1794   0.0000   0.0000   43.993   12.427   43.993   12.427 -0.000000 0.000000 
1 1 1    0   11   25 o   62.026   9.4518   13.870   3.6660   13.870   3.6660   0.0000   0.0000   62.026   9.4518   62.026   9.4518 -0.000000 0.000000 
1 1 1    0   11   26 o  104.427   7.9460   37.477   5.4984   37.477   5.4984   0.0000   0.0000  104.427   7.9460  104.427   7.9460 -0.000000 0.000000 
1 1 1    0   11   27 o   31.618   15.273   5.0474   3.7724   5.0474   3.7724   0.0000   0.0000   31.618   15.273   31.618   15.273 -0.000000 0.000000 
1 1 1    0   11   28 o   61.179   9.2840   13.523   3.5542   13.523   3.5542   0.0000   0.0000   61.179   9.2840   61.179   9.2840 -0.000000 0.000000 
1 1 1    0   11   29 o   15.352   9.9056   0.0000   2.3736   0.0000   2.3736   0.0000   0.0000   15.352   9.9056   15.352   9.9056 -0.000000 0.000000 
1 1 1    0   11   30 o  103.206   8.2785   36.752   5.6530   36.752   5.6530   0.0000   0.0000  103.206   8.2785  103.206   8.2785 -0.000000 0.000000 
1 1 1    0   11   31 o  134.318   7.1498   61.515   6.4076   61.515   6.4076   0.0000   0.0000  134.318   7.1498  134.318   7.1498 -0.000000 0.000000 
1 1 1    0   11   32 f   22.657   11.907   2.5550   2.3991   2.5550   2.3991   0.0000   0.0000   22.657   11.907   22.657   11.907 -0.000000 0.000000 
1 1 1    0   11   33 o   9.3930   6.6171  -1.8918   1.6469  -1.8918   1.6469   0.0000   0.0000   9.3930   6.6171   9.3930   6.6171 -0.000000 0.000000 
1 1 1    0   11   34 o   9.5565   6.5585  -0.9176   1.3580  -0.9176   1.3580   0.0000   0.0000   9.5565   6.5585   9.5565   6.5585 -0.000000 0.000000 
1 1 1    0   11   35 o   38.229   11.566   6.2232   2.5905   6.2232   2.5905   0.0000   0.0000   38.229   11.566   38.229   11.566 -0.000000 0.000000 
1 1 1    0   12    0 o  713.408   10.531  1714.42   50.403  1721.08   71.274  1707.76   71.286  714.800   14.862  712.015   14.923 0.000000 0.000000 
1 1 1    0   12    1 o  874.281   9.0102  2577.48   52.801  2738.81   74.719  2416.55   74.624  901.740   12.344  846.821   13.129 -0.000000 0.000000 
1 1 1    0   12    2 o  425.389   5.8530  606.812   15.754  602.497   19.268  615.513   27.362  423.270   6.7824  427.508   9.5410 -0.000000 0.000000 
1 1 1    0   12    3 o   44.391   5.5820   7.2061   1.4928   7.2934   2.2645   7.1390   1.9851   44.344   8.5108   44.437   7.2251 -0.000000 0.000000 
1 1 1    0   12    4 f   70.176   4.0874   16.977   1.8780   19.318   2.6495   14.613   2.6623   75.279   5.3011   65.072   6.2229 -0.000000 0.000000 
1 1 1    0   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    9 o  141.145   6.3921   67.348   6.0307   67.348   6.0307   0.0000   0.0000  141.145   6.3921  141.145   6.3921 -0.000000 0.000000 
1 1 1    0   12   10 o  443.673   10.219  663.059   30.411  663.059   30.411   0.0000   0.0000  443.673   10.219  443.673   10.219 -0.000000 0.000000 
1 1 1    0   12   11 o  327.464   5.8585  361.271   12.863  358.949   18.333  363.521   18.052  326.414   8.3755  328.513   8.1938 -0.000000 0.000000 
1 1 1    0   12   12 o  108.200   4.6712   39.774   3.3640   39.995   4.8293   39.567   4.6888  108.478   6.6872  107.922   6.5239 -0.000000 0.000000 
1 1 1    0   12   13 o   46.932   7.6998   9.2480   2.1622   15.203   3.1328   3.8304   2.9880   66.070   7.2868   27.793   13.567 -0.000000 0.000000 
1 1 1    0   12   14 o  138.232   5.1207   63.369   4.5706   44.455   6.0267   88.974   7.0121  114.151   7.9501  162.312   6.4561 -0.000000 0.000000 
1 1 1    0   12   15 f  732.739   11.020  1817.12   54.171  1799.30   76.743  1834.83   76.477  729.114   15.689  736.364   15.480 -0.000000 0.000000 
1 1 1    0   12   16 o  204.854   4.9563  141.548   6.7972  145.338   9.8002  138.035   9.4356  207.497   7.0513  202.211   6.9669 -0.000000 0.000000 
1 1 1    0   12   17 o   85.943   5.7387   26.026   3.1555   21.686   4.6621   29.694   4.2865   78.697   9.1433   93.190   6.9376 -0.000000 0.000000 
1 1 1    0   12   18 o  180.703   4.9441  110.250   5.9719  112.413   8.7007  108.323   8.2116  182.362   7.1291  179.044   6.8521 -0.000000 0.000000 
1 1 1    0   12   19 o  213.493   5.1229  153.974   7.3199  155.498   10.589  152.580   10.130  214.484   7.3713  212.503   7.1162 -0.000000 0.000000 
1 1 1    0   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   21 o   19.602   8.3246   1.3172   1.8103   1.4053   3.4282   1.2832   2.1318   21.221   12.895   17.983   10.531 -0.000000 0.000000 
1 1 1    0   12   22 f  169.109   5.0275   97.028   5.6764   91.677   8.0969  102.199   7.9601  164.439   7.3656  173.778   6.8448 -0.000000 0.000000 
1 1 1    0   12   23 o   79.099   5.2589   21.045   2.6540   24.012   4.4296   19.384   3.3149   83.219   8.1022   74.979   6.7067 -0.000000 0.000000 
1 1 1    0   12   24 o  283.486   6.8167  273.930   12.392  269.350   20.657  276.504   15.489  281.149   10.978  285.823   8.0837 -0.000000 0.000000 
1 1 1    0   12   25 o  138.807   7.1369   65.533   6.6128   65.533   6.6128   0.0000   0.0000  138.807   7.1369  138.807   7.1369 -0.000000 0.000000 
1 1 1    0   12   26 o  132.667   7.5476   60.031   6.6747   60.031   6.6747   0.0000   0.0000  132.667   7.5476  132.667   7.5476 -0.000000 0.000000 
1 1 1    0   12   27 o   42.059   14.549   7.8637   3.7048   7.8637   3.7048   0.0000   0.0000   42.059   14.549   42.059   14.549 -0.000000 0.000000 
1 1 1    0   12   28 o  111.950   7.8280   42.994   5.8192   42.994   5.8192   0.0000   0.0000  111.950   7.8280  111.950   7.8280 -0.000000 0.000000 
1 1 1    0   12   29 o   36.689   15.511   6.5380   3.8642   6.5380   3.8642   0.0000   0.0000   36.689   15.511   36.689   15.511 -0.000000 0.000000 
1 1 1    0   12   30 o  168.154   7.9102   96.361   8.8877   96.361   8.8877   0.0000   0.0000  168.154   7.9102  168.154   7.9102 -0.000000 0.000000 
1 1 1    0   12   31 o   39.681   13.753   7.0238   3.3065   7.0238   3.3065   0.0000   0.0000   39.681   13.753   39.681   13.753 -0.000000 0.000000 
1 1 1    0   12   32 o   23.380   11.938   2.7671   2.3646   2.7671   2.3646   0.0000   0.0000   23.380   11.938   23.380   11.938 -0.000000 0.000000 
1 1 1    0   12   33 o  161.628   5.3010   88.526   5.7400   88.526   5.7400   0.0000   0.0000  161.628   5.3010  161.628   5.3010 -0.000000 0.000000 
1 1 1    0   12   34 o   25.809   12.265   3.3930   2.4228   3.3930   2.4228   0.0000   0.0000   25.809   12.265   25.809   12.265 -0.000000 0.000000 
1 1 1    0   13    1 f  197.784   3.0698  131.548   4.0713  136.964   5.8030  126.298   5.7134  201.803   4.2862  193.766   4.3957 -0.000000 0.000000 
1 1 1    0   13    2 o  403.468   5.6031  543.115   14.326  534.012   17.510  561.554   24.919  398.516   6.5464  408.419   9.0953 -0.000000 0.000000 
1 1 1    0   13    3 o   74.617   3.5117   18.404   1.6857   16.942   2.0983   21.065   2.8311   70.601   4.4664   78.633   5.4202 -0.000000 0.000000 
1 1 1    0   13    4 o  523.130   6.9217  915.354   22.947  903.513   28.070  939.211   39.844  518.271   8.0693  527.990   11.248 -0.000000 0.000000 
1 1 1    0   13    5 o  136.690   3.4862   62.699   3.0191   62.061   3.7039   63.962   5.2118  135.748   4.0711  137.631   5.6604 -0.000000 0.000000 
1 1 1    0   13    6 o  186.301   6.2021  116.999   7.7402   0.0000   0.0000  116.999   7.7402  186.301   6.2021  186.301   6.2021 -0.000000 0.000000 
1 1 1    0   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    8 o  363.077   8.7965  444.034   21.420  444.034   21.420   0.0000   0.0000  363.077   8.7965  363.077   8.7965 -0.000000 0.000000 
1 1 1    0   13    9 o  255.612   5.0953  220.102   8.7305  223.046   12.418  217.224   12.277  257.307   7.1990  253.917   7.2127 -0.000000 0.000000 
1 1 1    0   13   10 o  356.240   6.1639  427.586   14.724  422.585   20.946  432.471   20.702  354.163   8.8187  358.316   8.6141 -0.000000 0.000000 
1 1 1    0   13   11 o  236.616   6.9969  188.710   11.096   0.0000   0.0000  188.710   11.096  236.616   6.9969  236.616   6.9969 -0.000000 0.000000 
1 1 1    0   13   12 o   40.897   12.381   6.9789   2.9668   0.0000   0.0000   6.9789   2.9668   40.897   12.381   40.897   12.381 -0.000000 0.000000 
1 1 1    0   13   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   17 o  237.012   7.4993  189.694   11.910  189.694   11.910   0.0000   0.0000  237.012   7.4993  237.012   7.4993 -0.000000 0.000000 
1 1 1    0   13   18 f  142.176   7.1079   68.581   6.7480   68.581   6.7480   0.0000   0.0000  142.176   7.1079  142.176   7.1079 -0.000000 0.000000 
1 1 1    0   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   21 o   14.647   6.8105  -0.3846   1.6730   0.2862   2.0227  -1.8378   2.9770   14.895   9.4227   14.399   9.8358 -0.000000 0.000000 
1 1 1    0   13   22 o   53.422   8.4601   11.341   2.5789   9.2005   3.9053   12.997   3.4341   46.759   14.241   60.084   9.1371 -0.000000 0.000000 
1 1 1    0   13   23 f   64.382   6.9221   14.734   2.6611   15.676   4.4841   14.222   3.3062   65.355   11.205   63.408   8.1304 -0.000000 0.000000 
1 1 1    0   13   24 o   37.973   10.683   6.7949   2.6269   6.6673   4.0204   6.8899   3.4700   37.034   15.837   38.913   14.342 -0.000000 0.000000 
1 1 1    0   13   25 o   52.463   7.7439   10.270   2.1666   10.837   4.0579   10.043   2.5624   51.974   13.452   52.953   7.6748 -0.000000 0.000000 
1 1 1    0   13   26 o  146.260   7.4091   72.828   7.2349   72.828   7.2349   0.0000   0.0000  146.260   7.4091  146.260   7.4091 -0.000000 0.000000 
1 1 1    0   13   27 o  231.863   7.9571  182.454   12.357  182.454   12.357   0.0000   0.0000  231.863   7.9571  231.863   7.9571 -0.000000 0.000000 
1 1 1    0   13   28 o  173.980   7.5664  102.936   8.8026  102.936   8.8026   0.0000   0.0000  173.980   7.5664  173.980   7.5664 -0.000000 0.000000 
1 1 1    0   13   29 o  136.905   7.8302   64.050   7.1453   64.050   7.1453   0.0000   0.0000  136.905   7.8302  136.905   7.8302 -0.000000 0.000000 
1 1 1    0   13   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   32 o  172.452   5.2705  100.691   6.0911  100.691   6.0911   0.0000   0.0000  172.452   5.2705  172.452   5.2705 -0.000000 0.000000 
1 1 1    0   13   33 o   60.707   6.9506   12.989   2.7376   12.989   2.7376   0.0000   0.0000   60.707   6.9506   60.707   6.9506 -0.000000 0.000000 
1 1 1    0   14    0 o  726.834   10.735  1779.34   52.339  1818.37   74.026  1740.33   74.011  734.838   15.014  718.830   15.347 0.000000 0.000000 
1 1 1    0   14    1 f  742.482   8.6177  1818.49   40.855  1738.59   50.029  1978.44   70.788  718.783   10.369  766.181   13.767 -0.000000 0.000000 
1 1 1    0   14    2 o  292.539   4.5470  285.696   8.4284  281.193   10.304  294.798   14.650  289.174   5.3101  295.903   7.3827 -0.000000 0.000000 
1 1 1    0   14    3 o  287.096   4.5357  277.001   8.2423  276.258   10.099  278.483   14.265  286.622   5.2504  287.569   7.3975 -0.000000 0.000000 
1 1 1    0   14    4 o  498.933   6.6976  835.304   21.152  829.623   25.881  846.729   36.705  496.606   7.7645  501.259   10.915 -0.000000 0.000000 
1 1 1    0   14    5 o  164.599   3.6977   91.916   3.8402   93.178   4.7168   89.435   6.6137  166.392   4.2272  162.806   6.0681 -0.000000 0.000000 
1 1 1    0   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    8 o  203.975   4.6806  140.129   6.3869  151.056   9.1884  129.913   8.8842  211.702   6.4765  196.247   6.7592 -0.000000 0.000000 
1 1 1    0   14    9 o  104.107   4.4454   36.891   3.0709   33.386   4.3296   40.439   4.3565   99.010   6.5780  109.204   5.9813 -0.000000 0.000000 
1 1 1    0   14   10 o  163.308   4.5569   90.052   4.9777   90.355   7.1546   89.769   6.9298  163.561   6.5372  163.054   6.3503 -0.000000 0.000000 
1 1 1    0   14   11 o  227.899   4.9374  175.071   7.5398  178.536   10.742  171.706   10.586  230.130   6.9649  225.667   7.0001 -0.000000 0.000000 
1 1 1    0   14   12 o  574.383   12.546  1114.78   48.342   0.0000   0.0000  1114.78   48.342  574.383   12.546  574.383   12.546 -0.000000 0.000000 
1 1 1    0   14   13 o   31.613   10.287   4.5745   2.3192   6.2981   3.9490   3.6671   2.8653   36.063   15.713   27.162   13.281 -0.000000 0.000000 
1 1 1    0   14   14 o  251.294   5.2468  213.130   8.8328  208.925   12.607  217.184   12.379  248.829   7.5601  253.758   7.2776 -0.000000 0.000000 
1 1 1    0   14   15 o   32.797   9.7732   5.0890   2.2499   6.4463   3.2393   3.8239   3.1274   37.868   13.823   27.726   13.820 -0.000000 0.000000 
1 1 1    0   14   16 o   55.861   7.4519   11.479   2.4911   13.009   3.7318   10.249   3.3458   59.657   10.213   52.065   10.854 -0.000000 0.000000 
1 1 1    0   14   17 o  148.643   4.7944   74.931   4.7534   73.436   6.9062   76.277   6.5524  147.176   7.0237  150.110   6.5278 -0.000000 0.000000 
1 1 1    0   14   18 o   28.067   9.8007   3.8657   2.2339   4.7116   3.2882   3.1407   3.0442   30.828   14.323   25.305   13.381 -0.000000 0.000000 
1 1 1    0   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   27 o  167.491   6.7839   95.199   7.6022   95.199   7.6022   0.0000   0.0000  167.491   6.7839  167.491   6.7839 -0.000000 0.000000 
1 1 1    0   14   28 o   23.524   13.901   2.1960   3.7741   2.1960   3.7741   0.0000   0.0000   23.524   13.901   23.524   13.901 -0.000000 0.000000 
1 1 1    0   14   29 o   66.888   11.575   16.556   4.7326   16.556   4.7326   0.0000   0.0000   66.888   11.575   66.888   11.575 -0.000000 0.000000 
1 1 1    0   14   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   31 o   20.020   12.590   0.7944   3.5525   0.7944   3.5525   0.0000   0.0000   20.020   12.590   20.020   12.590 -0.000000 0.000000 
1 1 1    0   14   32 o   19.370   12.565  -0.0009   3.8890  -0.0009   3.8890   0.0000   0.0000   19.370   12.565   19.370   12.565 -0.000000 0.000000 
1 1 1    0   14   33 o  150.247   5.3540   76.704   5.3867   76.704   5.3867   0.0000   0.0000  150.247   5.3540  150.247   5.3540 -0.000000 0.000000 
1 1 1    0   15    1 o  229.347   3.3158  176.862   5.1011  182.062   7.2845  171.857   7.1458  232.661   4.6663  226.034   4.7120 -0.000000 0.000000 
1 1 1    0   15    2 f  572.201   7.5172  1099.34   27.240  1091.72   33.347  1114.62   47.224  569.544   8.7231  574.857   12.245 -0.000000 0.000000 
1 1 1    0   15    3 o  103.266   3.3883   35.371   2.2350   33.830   2.7529   38.351   3.8281  100.103   4.1108  106.429   5.3874 -0.000000 0.000000 
1 1 1    0   15    4 o   80.416   3.7307   22.059   1.9493   22.258   2.5136   21.759   3.0876   80.997   4.6561   79.835   5.8303 -0.000000 0.000000 
1 1 1    0   15    5 o   71.656   5.8565   17.599   2.7750   17.599   2.7750   0.0000   0.0000   71.656   5.8565   71.656   5.8565 -0.000000 0.000000 
1 1 1    0   15    6 o   31.661   12.675   4.6744   2.6154   4.6744   2.6154   0.0000   0.0000   31.661   12.675   31.661   12.675 -0.000000 0.000000 
1 1 1    0   15    7 o   36.035   9.3324   6.0133   2.0909   5.0772   3.6761   6.4609   2.5422   32.050   15.122   40.020   10.941 -0.000000 0.000000 
1 1 1    0   15    8 o  307.126   5.6738  317.970   11.681  313.383   16.644  322.421   16.398  304.922   8.1410  309.330   7.9051 -0.000000 0.000000 
1 1 1    0   15    9 o   29.153   9.9987   4.0819   2.3095   5.2595   3.4927   3.1670   3.0786   32.806   14.786   25.500   13.464 -0.000000 0.000000 
1 1 1    0   15   10 o  339.401   6.0176  388.425   13.694  398.040   19.505  379.078   19.231  343.557   8.4656  335.243   8.5546 -0.000000 0.000000 
1 1 1    0   15   11 o  304.435   5.6737  312.655   11.580  311.222   16.490  314.050   16.266  303.732   8.0971  305.137   7.9498 -0.000000 0.000000 
1 1 1    0   15   12 o  138.264   4.5178   64.737   4.1583   57.726   5.8143   72.077   5.9494  130.499   6.6742  146.030   6.0906 -0.000000 0.000000 
1 1 1    0   15   13 o  126.770   4.6957   54.688   3.9578   51.000   5.7024   58.115   5.4975  122.533   6.9815  131.007   6.2814 -0.000000 0.000000 
1 1 1    0   15   14 o  125.724   5.1540   52.511   4.2586   65.928   6.5796   42.839   5.5866  139.406   7.0694  112.042   7.5019 -0.000000 0.000000 
1 1 1    0   15   15 o   72.993   6.8433   18.490   2.9701   26.574   4.5820   12.632   3.9005   87.750   7.9239   58.236   11.159 -0.000000 0.000000 
1 1 1    0   15   16 o  319.732   5.9920  345.669   12.838  337.546   18.331  353.489   17.985  315.992   8.6527  323.472   8.2915 -0.000000 0.000000 
1 1 1    0   15   17 o   89.945   5.5230   27.773   3.2577   31.949   4.7596   24.093   4.4684   96.528   7.4440   83.363   8.1610 -0.000000 0.000000 
1 1 1    0   15   18 o   18.383   11.438   0.7419   2.8508   0.0000   0.0000   0.7419   2.8508   18.383   11.438   18.383   11.438 -0.000000 0.000000 
1 1 1    0   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   20 o   74.993   5.9879   19.740   2.9020   17.941   4.1002   21.546   4.1078   71.255   8.9516   78.732   7.9553 -0.000000 0.000000 
1 1 1    0   15   21 o   50.922   8.5907   10.108   2.5435   12.298   3.7504   8.2420   3.4611   57.491   10.838   44.354   13.331 -0.000000 0.000000 
1 1 1    0   15   22 o   32.664   9.8457   4.7931   2.4187   7.7416   3.6784   2.5471   3.2104   41.730   14.525   23.598   13.296 -0.000000 0.000000 
1 1 1    0   15   23 o   15.742   7.4431  -1.2661   2.1682   0.0000   3.2106  -2.3278   2.9400   17.833   11.511   13.652   9.4388 -0.000000 0.000000 
1 1 1    0   15   24 o  127.016   5.2299   54.706   4.4115   59.790   6.5708   50.534   5.9525  132.393   7.4441  121.639   7.3481 -0.000000 0.000000 
1 1 1    0   15   25 o   46.555   9.6611   8.8921   2.7119   12.606   4.1600   6.1478   3.5763   57.373   12.296   35.737   14.905 -0.000000 0.000000 
1 1 1    0   15   26 o   26.224   9.8683   3.3315   2.3837   4.2156   3.4477   2.5218   3.2994   28.848   14.485   23.600   13.406 -0.000000 0.000000 
1 1 1    0   15   27 o   32.773   15.427   5.4211   3.8235   5.4211   3.8235   0.0000   0.0000   32.773   15.427   32.773   15.427 -0.000000 0.000000 
1 1 1    0   15   28 o   17.007   11.445  -1.4861   3.7368  -1.4861   3.7368   0.0000   0.0000   17.007   11.445   17.007   11.445 -0.000000 0.000000 
1 1 1    0   15   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    0 o  887.242   12.956  2657.70   77.112  2712.08  109.057  2603.32  109.049  896.380   18.133  878.103   18.511 0.000000 0.000000 
1 1 1    0   16    1 o  497.535   8.9428  836.105   29.833  852.987   42.214  819.261   42.165  502.590   12.524  492.480   12.768 -0.000000 0.000000 
1 1 1    0   16    2 f  446.711   6.1343  668.185   17.366  660.423   21.252  683.786   30.128  443.037   7.1471  450.385   9.9720 -0.000000 0.000000 
1 1 1    0   16    3 o  136.938   3.5153   61.725   3.0478   58.777   3.7053   67.892   5.3590  132.076   4.1870  141.800   5.6478 -0.000000 0.000000 
1 1 1    0   16    4 o  272.466   5.1476  250.125   9.4028  244.822   13.217  255.558   13.379  269.532   7.3142  275.400   7.2452 -0.000000 0.000000 
1 1 1    0   16    5 o  234.615   6.6627  185.514   10.479  185.514   10.479   0.0000   0.0000  234.615   6.6627  234.615   6.6627 -0.000000 0.000000 
1 1 1    0   16    6 o  115.733   5.8254   45.365   4.5015   45.365   4.5015   0.0000   0.0000  115.733   5.8254  115.733   5.8254 -0.000000 0.000000 
1 1 1    0   16    7 o  225.556   4.0618  167.454   5.8158  159.773   7.0805  183.380   10.196  217.876   4.8445  233.235   6.5210 -0.000000 0.000000 
1 1 1    0   16    8 o  355.434   6.1759  426.235   14.721  426.069   20.913  426.399   20.726  355.357   8.7752  355.510   8.6928 -0.000000 0.000000 
1 1 1    0   16    9 o  126.404   4.5525   53.971   3.8345   57.152   5.6367   51.231   5.2316  129.875   6.4997  122.933   6.3760 -0.000000 0.000000 
1 1 1    0   16   10 f   26.830   9.5846   2.9839   2.2638   5.5752   3.5844   1.2643   2.9199   33.855   14.974   19.805   11.968 -0.000000 0.000000 
1 1 1    0   16   11 o  194.364   4.7477  127.724   6.1716  122.720   8.8435  132.474   8.6167  190.600   6.9297  198.128   6.4917 -0.000000 0.000000 
1 1 1    0   16   12 o  139.127   4.6775   65.515   4.3450   62.532   6.0362   68.723   6.2593  135.815   6.6544  142.440   6.5753 -0.000000 0.000000 
1 1 1    0   16   13 o  396.401   6.7656  531.504   17.983  521.522   25.533  541.329   25.331  392.663   9.6959  400.139   9.4384 -0.000000 0.000000 
1 1 1    0   16   14 o  279.103   5.5352  263.202   10.353  260.328   14.780  265.971   14.507  277.578   7.9434  280.628   7.7106 -0.000000 0.000000 
1 1 1    0   16   15 o  322.973   6.0159  352.782   13.021  346.792   18.619  358.516   18.216  320.241   8.6719  325.705   8.3403 -0.000000 0.000000 
1 1 1    0   16   16 o  243.485   5.3371  200.386   8.7056  198.621   12.429  202.086   12.198  242.407   7.6520  244.562   7.4422 -0.000000 0.000000 
1 1 1    0   16   17 o   82.162   5.4955   23.090   2.9483   25.584   4.5154   21.236   3.8927   86.020   7.9739   78.305   7.5645 -0.000000 0.000000 
1 1 1    0   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   20 o  143.112   5.0122   69.817   4.7708   63.591   6.8013   75.849   6.6937  136.674   7.4607  149.550   6.6954 -0.000000 0.000000 
1 1 1    0   16   21 o  140.906   5.1000   67.315   4.7890   72.036   7.0149   63.194   6.5538  145.551   7.2170  136.260   7.2080 -0.000000 0.000000 
1 1 1    0   16   22 o  210.828   5.2952  150.901   7.4642  145.858   10.737  155.619   10.384  207.333   7.7354  214.323   7.2332 -0.000000 0.000000 
1 1 1    0   16   23 o   50.805   8.9955   10.881   2.6745   6.8777   3.8622   14.570   3.7072   37.945   15.439   63.665   9.2367 -0.000000 0.000000 
1 1 1    0   16   24 o   50.610   9.2798   10.569   2.7399   8.1132   3.9570   12.832   3.7975   42.378   15.204   58.841   10.644 -0.000000 0.000000 
1 1 1    0   16   25 o   19.982   8.7470   0.8839   2.3846  -0.3467   3.5635   1.8818   3.2089   18.183   11.879   21.781   12.843 -0.000000 0.000000 
1 1 1    0   16   26 o   25.226   9.1983   2.3829   2.4752  -1.4347   3.7029   5.4664   3.3280   17.001   11.426   33.451   14.418 -0.000000 0.000000 
1 1 1    0   16   27 o  139.356   7.6189   66.346   7.0817   66.346   7.0817   0.0000   0.0000  139.356   7.6189  139.356   7.6189 -0.000000 0.000000 
1 1 1    0   16   28 o   97.880   8.8303   33.314   5.6958   33.314   5.6958   0.0000   0.0000   97.880   8.8303   97.880   8.8303 -0.000000 0.000000 
1 1 1    0   16   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   31 o   96.076   8.6911   32.359   5.5022   32.359   5.5022   0.0000   0.0000   96.076   8.6911   96.076   8.6911 -0.000000 0.000000 
1 1 1    0   17    1 o  702.533   11.901  1679.21   56.032  1757.56   79.291  1601.06   79.192  719.142   16.437  685.925   17.216 -0.000000 0.000000 
1 1 1    0   17    2 o   46.966   5.7870   8.3695   1.5575   9.6963   2.0650   6.6189   2.3719   52.689   6.0416   41.242   9.8720 -0.000000 0.000000 
1 1 1    0   17    3 o  354.214   5.3454  428.739   11.899  440.454   14.594  405.509   20.552  361.774   6.0107  346.654   8.8411 -0.000000 0.000000 
1 1 1    0   17    4 o  119.639   5.7548   48.455   4.5994   48.455   4.5994   0.0000   0.0000  119.639   5.7548  119.639   5.7548 -0.000000 0.000000 
1 1 1    0   17    5 o   14.408   9.3328  -0.1063   2.1355  -0.1063   2.1355   0.0000   0.0000   14.408   9.3328   14.408   9.3328 -0.000000 0.000000 
1 1 1    0   17    6 f  561.818   7.4499  1059.48   26.498  1047.82   32.399  1083.02   46.050  557.641   8.6561  565.994   12.128 -0.000000 0.000000 
1 1 1    0   17    7 o  371.121   5.3794  457.937   12.665  445.701   15.463  482.875   22.075  363.879   6.3319  378.363   8.6981 -0.000000 0.000000 
1 1 1    0   17    8 o  367.735   6.3454  456.551   15.648  457.114   22.287  456.003   21.976  367.946   9.0315  367.524   8.9155 -0.000000 0.000000 
1 1 1    0   17    9 o  258.571   5.2380  225.885   9.0704  215.720   12.864  235.936   12.791  252.732   7.5948  264.410   7.2156 -0.000000 0.000000 
1 1 1    0   17   10 f  108.337   4.8918   40.442   3.4707   36.960   5.2392   43.165   4.6330  103.920   7.6007  112.755   6.1604 -0.000000 0.000000 
1 1 1    0   17   11 o  163.217   4.7648   90.190   5.1785   89.648   7.6876   90.641   7.0066  162.703   7.0659  163.732   6.3942 -0.000000 0.000000 
1 1 1    0   17   12 o   55.932   6.6906   11.378   2.2738   11.661   3.4691   11.166   3.0107   56.235   10.174   55.630   8.6914 -0.000000 0.000000 
1 1 1    0   17   13 o   81.408   5.0992   22.957   2.7210   21.211   3.9432   24.544   3.7596   78.230   7.6752   84.587   6.7157 -0.000000 0.000000 
1 1 1    0   17   14 o  137.038   4.7114   63.677   4.3125   64.052   6.1211   63.308   6.0768  137.440   6.6674  136.636   6.6585 -0.000000 0.000000 
1 1 1    0   17   15 o  106.235   4.8397   38.484   3.4195   39.352   4.8521   37.629   4.8198  107.453   6.7858  105.018   6.9023 -0.000000 0.000000 
1 1 1    0   17   16 o   79.096   5.6532   21.703   2.9261   22.162   4.3004   21.308   3.9928   79.820   8.2223   78.373   7.7608 -0.000000 0.000000 
1 1 1    0   17   17 f  247.531   7.5005  207.286   12.443   0.0000   0.0000  207.286   12.443  247.531   7.5005  247.531   7.5005 -0.000000 0.000000 
1 1 1    0   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   19 o   26.906   9.4728   3.5490   2.2154   2.0403   3.2640   4.8376   3.0166   22.322   13.051   31.491   13.733 -0.000000 0.000000 
1 1 1    0   17   20 f   30.587   9.9516   4.6692   2.3151   3.6257   3.4157   5.5559   3.1488   26.989   14.201   34.185   13.946 -0.000000 0.000000 
1 1 1    0   17   21 o  248.230   5.5555  209.041   9.2314  203.426   13.225  214.376   12.892  244.906   8.0608  251.554   7.6470 -0.000000 0.000000 
1 1 1    0   17   22 f  166.146   5.1371   93.909   5.6992   91.000   8.1896   96.641   7.9360  163.573   7.4910  168.720   7.0317 -0.000000 0.000000 
1 1 1    0   17   23 o  125.222   5.2193   53.466   4.3492   55.174   6.3400   51.947   5.9773  127.098   7.4872  123.346   7.2738 -0.000000 0.000000 
1 1 1    0   17   24 o  286.484   6.0442  280.046   11.529  244.219   16.322  315.711   16.285  267.851   9.0976  305.117   7.9599 -0.000000 0.000000 
1 1 1    0   17   25 o   30.240   10.156   4.6438   2.4254   3.5507   3.7376   5.4388   3.1877   26.918   14.640   33.563   14.079 -0.000000 0.000000 
1 1 1    0   17   26 o  220.215   5.5088  164.426   8.1103  176.570   11.858  153.753   11.117  227.865   7.7696  212.565   7.8115 -0.000000 0.000000 
1 1 1    0   17   27 o   20.595   8.3784   1.6519   1.7668   1.1285   2.1672   2.6892   3.0510   17.498   10.442   23.691   13.105 -0.000000 0.000000 
1 1 1    0   17   28 o   51.740   14.814   11.217   4.4621   11.217   4.4621   0.0000   0.0000   51.740   14.814   51.740   14.814 -0.000000 0.000000 
1 1 1    0   17   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   30 o   25.268   14.788   2.8551   4.1976   2.8551   4.1976   0.0000   0.0000   25.268   14.788   25.268   14.788 -0.000000 0.000000 
1 1 1    0   18    0 o  343.033   5.9296  396.472   13.638  407.762   19.358  385.344   19.218  347.903   8.2961  338.163   8.4743 0.000000 0.000000 
1 1 1    0   18    1 f  338.909   6.5720  388.124   14.929  398.254   21.166  378.093   21.062  343.343   9.1942  334.476   9.3931 -0.000000 0.000000 
1 1 1    0   18    2 o   86.401   3.7318   25.309   2.0776   25.100   2.6241   25.660   3.4012   86.054   4.5700   86.748   5.9009 -0.000000 0.000000 
1 1 1    0   18    3 o   30.820   11.653   4.3315   2.2612   4.3315   2.2612   0.0000   0.0000   30.820   11.653   30.820   11.653 -0.000000 0.000000 
1 1 1    0   18    4 o  195.356   6.2782  128.816   8.2175  128.816   8.2175   0.0000   0.0000  195.356   6.2782  195.356   6.2782 -0.000000 0.000000 
1 1 1    0   18    5 f   75.742   4.4188   19.864   2.0859   20.228   2.5770   19.173   3.5525   77.072   5.0278   74.412   7.2680 -0.000000 0.000000 
1 1 1    0   18    6 o  345.121   5.0788  391.062   11.132  370.432   13.535  434.188   19.570  331.617   6.0823  358.624   8.1352 -0.000000 0.000000 
1 1 1    0   18    7 o   15.686   6.6380   0.7147   1.3325   1.5063   1.6352  -0.8500   2.2989   17.810   9.6846   13.562   9.0807 -0.000000 0.000000 
1 1 1    0   18    8 o  217.890   4.1749  160.371   5.7546  160.940   7.0629  159.247   9.9256  218.621   4.8158  217.158   6.8211 -0.000000 0.000000 
1 1 1    0   18    9 f  211.005   4.9390  150.438   6.9780  150.717   10.033  150.177   9.7116  211.175   7.0926  210.836   6.8754 -0.000000 0.000000 
1 1 1    0   18   10 o   82.002   5.1569   23.144   2.7770   23.635   4.1330   22.740   3.7494   82.723   7.5862   81.282   6.9876 -0.000000 0.000000 
1 1 1    0   18   11 o  122.284   4.8744   51.506   3.9106   45.923   5.8559   56.000   5.2538  116.007   7.5911  128.560   6.1168 -0.000000 0.000000 
1 1 1    0   18   12 o  185.756   4.7797  116.863   5.9349  111.712   8.5037  121.755   8.2869  181.698   6.9924  189.814   6.5183 -0.000000 0.000000 
1 1 1    0   18   13 o   49.757   9.0275   9.9423   2.5500   9.4939   4.0889   10.228   3.2621   47.347   14.684   52.167   10.506 -0.000000 0.000000 
1 1 1    0   18   14 o  168.796   4.8125   96.584   5.4250   93.707   7.8402   99.226   7.5144  166.320   7.0480  171.271   6.5549 -0.000000 0.000000 
1 1 1    0   18   15 o  127.244   4.7390   55.043   4.0216   57.114   5.6891   52.975   5.6858  129.686   6.5707  124.802   6.8307 -0.000000 0.000000 
1 1 1    0   18   16 o  241.526   5.3326  197.364   8.6290  192.564   12.167  202.222   12.240  238.546   7.6125  244.506   7.4698 -0.000000 0.000000 
1 1 1    0   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   19 o  336.561   6.3012  384.210   14.217  390.245   20.339  378.443   19.881  339.138   8.9444  333.985   8.8781 -0.000000 0.000000 
1 1 1    0   18   20 o   69.622   6.3844   17.093   2.8328   18.596   4.2708   15.913   3.7854   72.390   9.1884   66.855   8.8665 -0.000000 0.000000 
1 1 1    0   18   21 f  232.167   5.4527  182.874   8.4714  181.349   12.236  184.277   11.740  231.177   7.9026  233.158   7.5151 -0.000000 0.000000 
1 1 1    0   18   22 f   63.586   7.8948   15.485   2.8316   10.573   4.0383   20.236   3.9715   51.052   13.631   76.120   7.9689 -0.000000 0.000000 
1 1 1    0   18   23 o   15.948   7.5800  -1.2811   2.3042  -1.7026   3.4236  -0.9322   3.1154   15.874   10.761   16.023   10.679 -0.000000 0.000000 
1 1 1    0   18   24 f  136.045   5.1935   62.929   4.7050   66.830   6.9079   59.553   6.4261  139.984   7.3952  132.107   7.2940 -0.000000 0.000000 
1 1 1    0   18   25 o   50.813   9.3092   11.300   2.7610   7.2497   4.2128   14.349   3.6556   38.534   16.187   63.092   9.1987 -0.000000 0.000000 
1 1 1    0   18   26 o   67.992   7.3598   16.915   3.0942   15.656   4.4841   18.060   4.2752   64.950   11.307   71.035   9.4251 -0.000000 0.000000 
1 1 1    0   18   27 o   99.728   5.8281   34.615   3.7925   33.709   5.7852   35.297   5.0222   98.278   8.9352  101.178   7.4853 -0.000000 0.000000 
1 1 1    0   18   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    1 o   25.530   7.4091   3.1200   1.3009   3.6598   1.7497   2.4526   1.9455   28.849   10.007   22.210   10.929 -0.000000 0.000000 
1 1 1    0   19    2 o   68.517   6.6648   16.247   3.0001   16.247   3.0001   0.0000   0.0000   68.517   6.6648   68.517   6.6648 -0.000000 0.000000 
1 1 1    0   19    3 o  210.551   6.5190  149.675   9.1979  149.675   9.1979   0.0000   0.0000  210.551   6.5190  210.551   6.5190 -0.000000 0.000000 
1 1 1    0   19    4 o  364.584   6.2069  447.817   15.187  447.817   15.187   0.0000   0.0000  364.584   6.2069  364.584   6.2069 -0.000000 0.000000 
1 1 1    0   19    5 o  141.101   3.7473   66.921   3.3475   66.230   4.1052   68.292   5.7833  140.151   4.3712  142.051   6.0877 -0.000000 0.000000 
1 1 1    0   19    6 o  118.345   3.6723   46.610   2.7503   45.074   3.3580   49.740   4.7934  115.547   4.3413  121.142   5.9242 -0.000000 0.000000 
1 1 1    0   19    7 o  163.432   3.7905   87.784   3.8950   83.635   4.7008   96.874   6.9574  157.537   4.4512  169.327   6.1365 -0.000000 0.000000 
1 1 1    0   19    8 f   16.972   7.0832   1.0366   1.3515   0.7550   1.7292   1.4786   2.1667   15.261   9.2161   18.684   10.759 -0.000000 0.000000 
1 1 1    0   19    9 o   17.444   7.6382   0.7532   1.6925   0.7463   2.0740   0.7670   2.9284   16.251   9.9472   18.637   11.594 -0.000000 0.000000 
1 1 1    0   19   10 o   19.065   8.1167   1.2263   1.8431   1.2621   2.9763   1.2040   2.3473   19.881   12.049   18.249   10.879 -0.000000 0.000000 
1 1 1    0   19   11 o  179.140   4.8402  107.974   5.7844  115.898   8.6225  101.491   7.7999  185.086   6.9592  173.195   6.7291 -0.000000 0.000000 
1 1 1    0   19   12 o   25.232   9.3483   3.1062   2.0436   3.2485   3.3341   3.0206   2.5864   25.847   13.900   24.618   12.504 -0.000000 0.000000 
1 1 1    0   19   13 f   51.533   7.9475   9.8212   2.3500   11.685   3.8840   8.7447   2.9515   55.294   11.921   47.773   10.514 -0.000000 0.000000 
1 1 1    0   19   14 o   29.211   9.8024   4.2096   2.1616   4.5853   3.3685   3.9466   2.8184   30.267   14.453   28.155   13.246 -0.000000 0.000000 
1 1 1    0   19   15 o   26.627   9.6305   3.5496   2.1718   3.4521   3.3015   3.6239   2.8835   26.395   13.941   26.859   13.290 -0.000000 0.000000 
1 1 1    0   19   16 o  294.949   8.1642  294.814   16.144   0.0000   0.0000  294.814   16.144  294.949   8.1642  294.949   8.1642 -0.000000 0.000000 
1 1 1    0   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   18 o   25.787   9.3908   3.0308   2.2615   1.1882   3.1855   4.9030   3.2111   20.112   12.319   31.461   14.177 -0.000000 0.000000 
1 1 1    0   19   19 o  295.254   5.9217  295.932   11.713  286.690   16.662  304.963   16.469  290.617   8.5537  299.891   8.1914 -0.000000 0.000000 
1 1 1    0   19   20 o  190.445   5.1988  123.151   6.6195  123.010   9.5828  123.281   9.1545  190.290   7.5254  190.600   7.1749 -0.000000 0.000000 
1 1 1    0   19   21 o  110.051   5.4173   41.419   3.9526   43.871   5.7959   39.288   5.4043  113.112   7.7121  106.989   7.6100 -0.000000 0.000000 
1 1 1    0   19   22 o  251.703   5.7024  215.625   9.5958  202.785   13.709  227.958   13.436  244.204   8.3816  259.201   7.7342 -0.000000 0.000000 
1 1 1    0   19   23 o  139.941   5.2756   66.762   4.9163   68.045   7.2070   65.645   6.7235  141.148   7.6545  138.734   7.2618 -0.000000 0.000000 
1 1 1    0   19   24 o   34.037   10.202   5.7480   2.4793   4.3011   3.7962   6.8241   3.2739   29.094   15.063   38.980   13.763 -0.000000 0.000000 
1 1 1    0   19   25 o   51.266   9.4218   10.674   2.8012   10.327   4.0448   10.994   3.8832   49.881   13.954   52.652   12.664 -0.000000 0.000000 
1 1 1    0   19   26 o  154.113   5.3915   81.437   5.5259   79.375   8.1271   83.211   7.5360  152.134   8.0052  156.093   7.2242 -0.000000 0.000000 
1 1 1    0   19   27 o   28.696   10.278   4.2759   2.4711   3.9035   3.8413   4.5388   3.2276   27.664   14.906   29.729   14.153 -0.000000 0.000000 
1 1 1    0   19   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    0 o   59.978   6.0288   13.144   2.0885   11.851   3.5482   13.829   2.5834   56.723   10.328   63.234   6.2217 0.000000 0.000000 
1 1 1    0   20    1 o  109.951   5.9924   41.051   4.3948   41.051   4.3948   0.0000   0.0000  109.951   5.9924  109.951   5.9924 -0.000000 0.000000 
1 1 1    0   20    2 o   16.968   10.536   0.6533   2.4071   0.6533   2.4071   0.0000   0.0000   16.968   10.536   16.968   10.536 -0.000000 0.000000 
1 1 1    0   20    3 o   97.582   6.0698   32.423   3.9424   32.423   3.9424   0.0000   0.0000   97.582   6.0698   97.582   6.0698 -0.000000 0.000000 
1 1 1    0   20    4 o   96.886   3.9568   32.400   2.3865   33.376   2.9270   30.463   4.1219   99.341   4.4072   94.432   6.5728 -0.000000 0.000000 
1 1 1    0   20    5 f  292.889   4.8240  293.361   8.8517  300.875   10.823  278.186   15.382  298.898   5.3960  286.880   7.9980 -0.000000 0.000000 
1 1 1    0   20    6 o  197.914   4.0313  131.397   5.0324  129.964   6.1377  134.336   8.7901  196.425   4.6588  199.402   6.5803 -0.000000 0.000000 
1 1 1    0   20    7 o  157.357   3.9240   83.562   3.8737   83.435   4.7163   83.825   6.7905  157.334   4.4718  157.381   6.4494 -0.000000 0.000000 
1 1 1    0   20    8 o   58.617   4.6767   10.537   1.5789   9.0976   1.8019   15.295   3.2761   51.169   5.3798   66.065   7.6515 -0.000000 0.000000 
1 1 1    0   20    9 o   17.218   7.1199   1.1256   1.3678   0.7713   1.8118   1.5951   2.0857   15.541   9.4096   18.894   10.688 -0.000000 0.000000 
1 1 1    0   20   10 o   75.332   5.3941   19.637   2.6213   23.682   3.8527   16.151   3.5768   82.927   7.0344   67.738   8.1793 -0.000000 0.000000 
1 1 1    0   20   11 o  259.215   5.4147  227.628   9.3932  218.727   13.473  236.048   13.103  254.200   7.9093  264.230   7.3973 -0.000000 0.000000 
1 1 1    0   20   12 o  165.678   4.8924   93.113   5.4000   92.638   7.9905   93.512   7.3261  165.212   7.2333  166.143   6.5895 -0.000000 0.000000 
1 1 1    0   20   13 o  130.735   4.7144   58.097   4.1088   58.048   5.9668   58.141   5.6663  130.639   6.8439  130.830   6.4855 -0.000000 0.000000 
1 1 1    0   20   14 f   94.118   5.6905   31.210   3.4012   22.957   4.8223   39.380   4.7979   80.819   9.1919  107.417   6.7110 -0.000000 0.000000 
1 1 1    0   20   15 o   86.916   5.3761   26.214   3.0651   24.207   4.4333   28.053   4.2425   83.484   8.0813   90.349   7.0926 -0.000000 0.000000 
1 1 1    0   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   18 o  137.452   4.9847   64.378   4.5685   61.239   6.4771   67.486   6.4448  134.036   7.2439  140.868   6.8493 -0.000000 0.000000 
1 1 1    0   20   19 o  145.152   4.9658   71.682   4.8124   68.930   6.7826   74.471   6.8292  142.296   7.1386  148.008   6.9048 -0.000000 0.000000 
1 1 1    0   20   20 o   23.013   8.8747   2.3802   2.0145   1.2985   2.7851   3.5670   2.9175   19.446   11.720   26.581   13.330 -0.000000 0.000000 
1 1 1    0   20   21 o   64.526   8.0222   16.070   2.8944   10.721   4.1482   21.144   4.0406   51.197   13.956   77.856   7.9154 -0.000000 0.000000 
1 1 1    0   20   22 o  103.468   5.5575   36.932   3.7961   36.601   5.5953   37.215   5.1672  102.905   8.2170  104.031   7.4850 -0.000000 0.000000 
1 1 1    0   20   23 o  207.296   5.4083  146.184   7.4976  148.151   10.891  144.413   10.337  208.569   7.8005  206.023   7.4934 -0.000000 0.000000 
1 1 1    0   20   24 o  102.164   5.6874   35.449   3.8095   41.792   5.8764   30.851   5.0032  110.037   8.0511   94.291   8.0353 -0.000000 0.000000 
1 1 1    0   20   25 o  129.434   5.3563   57.590   4.5945   56.948   6.8333   58.119   6.2069  128.610   7.9821  130.257   7.1446 -0.000000 0.000000 
1 1 1    0   20   26 o   20.603   8.9441   0.9178   2.3936   2.7192   3.7257  -0.3484   3.1235   24.389   14.080   16.818   11.034 -0.000000 0.000000 
1 1 1    0   21    1 f  343.337   8.4653  398.845   19.492  398.845   19.492   0.0000   0.0000  343.337   8.4653  343.337   8.4653 -0.000000 0.000000 
1 1 1    0   21    2 o  105.362   6.0204   37.750   4.2281   37.750   4.2281   0.0000   0.0000  105.362   6.0204  105.362   6.0204 -0.000000 0.000000 
1 1 1    0   21    3 o  174.871   3.8866  103.194   4.3100  103.072   5.3004  103.432   7.4046  174.874   4.5201  174.868   6.3239 -0.000000 0.000000 
1 1 1    0   21    4 o   83.265   3.9405   22.775   2.1033   20.585   2.5987   26.932   3.5810   77.729   5.0266   88.801   6.0699 -0.000000 0.000000 
1 1 1    0   21    5 o  177.119   3.8879  105.018   4.3617  103.207   5.3361  108.662   7.5715  174.985   4.5477  179.254   6.3073 -0.000000 0.000000 
1 1 1    0   21    6 o   23.484   8.0303   2.6832   1.4121   2.6564   1.6911   2.7448   2.5668   23.391   10.284   23.576   12.336 -0.000000 0.000000 
1 1 1    0   21    7 o   90.225   4.1822   27.940   2.4026   28.401   3.0136   27.138   3.9804   91.477   4.9383   88.973   6.7510 -0.000000 0.000000 
1 1 1    0   21    8 o  151.698   3.7832   76.873   3.6265   75.128   4.4235   80.451   6.3331  149.245   4.4221  154.151   6.1397 -0.000000 0.000000 
1 1 1    0   21    9 o  178.947   4.0547  109.897   4.5730  113.442   5.6411  103.102   7.8101  183.439   4.5856  174.455   6.6885 -0.000000 0.000000 
1 1 1    0   21   10 o   37.850   9.1379   6.3144   2.1006   5.6191   2.9522   7.0274   2.9895   34.883   13.350   40.816   12.481 -0.000000 0.000000 
1 1 1    0   21   11 o  121.257   4.8178   50.098   3.8591   49.953   5.8580   50.209   5.1294  120.981   7.2702  121.533   6.3237 -0.000000 0.000000 
1 1 1    0   21   12 o  311.484   5.9341  328.742   12.389  335.130   17.796  322.735   17.257  314.407   8.4420  308.561   8.3418 -0.000000 0.000000 
1 1 1    0   21   13 f  124.362   10.442   62.048   5.0208   9.4680   6.4516  142.794   7.9951   43.134   20.062  205.590   5.8011 -0.000000 0.000000 
1 1 1    0   21   14 o   74.623   6.0052   18.947   2.8485   22.675   4.6402   16.692   3.6085   80.382   8.8717   68.864   8.0958 -0.000000 0.000000 
1 1 1    0   21   15 o   38.593   13.428   6.6170   3.1445   0.0000   0.0000   6.6170   3.1445   38.593   13.428   38.593   13.428 -0.000000 0.000000 
1 1 1    0   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   17 o   17.691   8.0780  -0.1185   2.2865  -2.7074   4.0470   1.0954   2.7711   16.465   11.305   18.918   11.542 -0.000000 0.000000 
1 1 1    0   21   18 o  136.595   5.0271   63.553   4.5765   59.285   6.4120   67.986   6.5339  131.832   7.2934  141.359   6.9205 -0.000000 0.000000 
1 1 1    0   21   19 o   42.046   8.8213   7.3651   2.1843   6.1348   2.9666   8.8219   3.2282   36.976   13.121   47.116   11.794 -0.000000 0.000000 
1 1 1    0   21   20 o   28.428   9.7671   3.4095   2.5196   0.6651   3.4149   6.6887   3.7328   19.509   12.300   37.348   15.175 -0.000000 0.000000 
1 1 1    0   21   21 f   78.580   5.9902   21.707   3.0599   22.679   4.2539   20.665   4.4048   80.632   8.0389   76.527   8.8828 -0.000000 0.000000 
1 1 1    0   21   22 o   26.696   9.3298   2.9048   2.2549   6.0093   3.4728   0.6418   2.9650   35.102   14.693   18.290   11.503 -0.000000 0.000000 
1 1 1    0   21   23 o   89.996   6.0967   28.653   3.5466   25.130   5.1869   31.746   4.8604   84.231   9.4781   95.762   7.6709 -0.000000 0.000000 
1 1 1    0   21   24 o   96.694   5.8054   32.636   3.6929   29.954   5.2501   35.263   5.1955   92.493   8.6245  100.896   7.7737 -0.000000 0.000000 
1 1 1    0   21   25 f   36.885   9.8014   6.2762   2.4282   8.8525   3.6150   4.1583   3.2777   45.526   13.581   28.244   14.136 -0.000000 0.000000 
1 1 1    0   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    2 o   83.497   4.0582   23.517   2.1598   22.784   2.6821   24.869   3.6426   81.834   4.9210   85.160   6.4544 -0.000000 0.000000 
1 1 1    0   22    3 o  201.955   4.1269  139.259   5.2455  142.255   6.4391  133.349   9.0445  205.441   4.6725  198.469   6.8039 -0.000000 0.000000 
1 1 1    0   22    4 o   59.486   5.4153   12.939   1.9396   14.516   2.5319   10.700   3.0175   64.837   5.9288   54.134   9.0637 -0.000000 0.000000 
1 1 1    0   22    5 o   15.452   6.9677   0.1175   1.6314   0.7777   2.1768  -0.7285   2.4640   16.597   10.174   14.307   9.5228 -0.000000 0.000000 
1 1 1    0   22    6 o  177.113   4.0333  106.414   4.5195  107.227   5.5587  104.827   7.7631  178.313   4.6490  175.914   6.5922 -0.000000 0.000000 
1 1 1    0   22    7 o  166.414   3.9017   91.986   4.1583   88.318   5.1263   99.041   7.1105  161.777   4.7275  171.051   6.2084 -0.000000 0.000000 
1 1 1    0   22    8 o   52.254   6.6863   10.255   2.0167   10.778   2.5787   9.4307   3.2359   55.107   7.3307   49.401   11.184 -0.000000 0.000000 
1 1 1    0   22    9 o  102.147   4.9305   35.686   3.3454   36.423   4.7870   34.983   4.6771  103.189   6.9812  101.105   6.9643 -0.000000 0.000000 
1 1 1    0   22   10 o   33.820   9.3984   5.3503   2.2116   3.4829   3.1033   7.2774   3.1526   26.342   13.624   41.298   12.950 -0.000000 0.000000 
1 1 1    0   22   11 o  134.792   4.9592   61.926   4.4458   61.007   6.5363   62.717   6.0646  133.769   7.3261  135.816   6.6860 -0.000000 0.000000 
1 1 1    0   22   12 o  229.940   5.1949  179.185   7.9997  178.456   11.477  179.873   11.157  229.450   7.4658  230.430   7.2255 -0.000000 0.000000 
1 1 1    0   22   13 o  133.221   5.2545   61.199   4.6129   53.843   6.7466   67.656   6.3214  125.358   8.0911  141.083   6.7064 -0.000000 0.000000 
1 1 1    0   22   14 f   93.792   5.9138   30.828   3.5433   28.967   5.6283   32.050   4.5604   90.962   9.4469   96.623   7.1167 -0.000000 0.000000 
1 1 1    0   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   17 o  129.622   5.0846   57.049   4.3795   60.644   6.5358   54.118   5.9001  133.297   7.3522  125.948   7.0255 -0.000000 0.000000 
1 1 1    0   22   18 o  182.492   7.1824  113.249   8.7715   0.0000   0.0000  113.249   8.7715  182.492   7.1824  182.492   7.1824 -0.000000 0.000000 
1 1 1    0   22   19 o  166.046   5.1890   93.738   5.7527   96.189   8.3987   91.572   7.8958  168.057   7.4752  164.035   7.1990 -0.000000 0.000000 
1 1 1    0   22   20 o   24.218   9.3034   1.7964   2.2043   0.0056   2.7113   5.2882   3.7859   16.328   10.554   32.108   15.324 -0.000000 0.000000 
1 1 1    0   22   21 o  247.156   5.6907  208.596   9.4123  198.655   13.365  218.379   13.258  241.179   8.2736  253.132   7.8158 -0.000000 0.000000 
1 1 1    0   22   22 o   18.050   8.0848   0.5337   2.0933   0.3596   3.2421   0.6582   2.7413   18.397   11.755   17.703   11.103 -0.000000 0.000000 
1 1 1    0   22   23 o  169.849   5.3829   99.072   6.1000   93.597   8.7082  104.348   8.5475  165.074   7.8964  174.623   7.3178 -0.000000 0.000000 
1 1 1    0   23    1 o  371.147   6.4922  468.103   16.055  537.844   23.030  402.170   22.393  398.358   8.6178  343.937   9.7123 -0.000000 0.000000 
1 1 1    0   23    2 o   53.329   8.4935   10.312   2.8107   0.0000   0.0000   10.312   2.8107   53.329   8.4935   53.329   8.4935 -0.000000 0.000000 
1 1 1    0   23    3 o  124.284   4.5433   52.449   3.7630   53.759   5.5048   51.300   5.1556  125.716   6.5609  122.851   6.2865 -0.000000 0.000000 
1 1 1    0   23    4 f  232.711   4.2724  181.433   6.3152  178.189   7.7421  187.884   10.917  229.851   5.0210  235.572   6.9141 -0.000000 0.000000 
1 1 1    0   23    5 o   81.981   4.4373   23.332   2.3349   24.248   2.9995   21.923   3.7195   84.328   5.3458   79.634   7.0838 -0.000000 0.000000 
1 1 1    0   23    6 o  167.804   4.0993   97.159   4.3482  101.412   5.4009   89.322   7.3308  173.374   4.6462  162.234   6.7551 -0.000000 0.000000 
1 1 1    0   23    7 o  197.354   4.1220  131.001   5.1751  129.644   6.3698  133.635   8.8762  196.051   4.8447  198.658   6.6702 -0.000000 0.000000 
1 1 1    0   23    8 o  145.971   4.8584   72.050   4.7257   77.324   7.0057   67.647   6.4015  150.860   6.9484  141.081   6.7923 -0.000000 0.000000 
1 1 1    0   23    9 o  179.350   4.9590  109.581   5.9226   98.265   8.4309  120.605   8.3217  170.021   7.4159  188.679   6.5856 -0.000000 0.000000 
1 1 1    0   23   10 o  323.451   6.0682  355.538   13.146  337.427   18.611  373.577   18.573  315.109   8.8100  331.793   8.3473 -0.000000 0.000000 
1 1 1    0   23   11 o  107.853   4.7464   39.757   3.4011   37.014   4.7930   42.540   4.8269  103.999   6.9332  111.707   6.4841 -0.000000 0.000000 
1 1 1    0   23   12 f  363.837   5.5875  447.777   12.825  446.142   15.664  451.102   22.340  363.396   6.4231  364.279   9.1447 -0.000000 0.000000 
1 1 1    0   23   13 o  346.346   6.3811  407.676   14.816  416.070   21.245  399.729   20.672  349.806   9.0571  342.885   8.9913 -0.000000 0.000000 
1 1 1    0   23   14 f  275.960   7.9025  258.498   14.618   0.0000   0.0000  258.498   14.618  275.960   7.9025  275.960   7.9025 -0.000000 0.000000 
1 1 1    0   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   16 o   26.178   9.3168   3.3237   2.3175   0.6107   3.7394   5.0157   2.9530   20.179   12.785   32.177   13.556 -0.000000 0.000000 
1 1 1    0   23   17 o   91.613   6.0753   28.550   3.5891   32.676   5.8117   26.006   4.5632   96.750   9.1314   86.475   8.0159 -0.000000 0.000000 
1 1 1    0   23   18 o  106.887   5.4539   39.526   3.8502   37.473   5.6110   41.353   5.2930  104.055   8.1441  109.718   7.2562 -0.000000 0.000000 
1 1 1    0   23   19 o   26.018   9.6440   3.4402   2.2202   3.0433   3.5296   3.7000   2.8560   25.122   14.024   26.915   13.242 -0.000000 0.000000 
1 1 1    0   23   20 f   98.065   5.5558   33.209   3.5950   35.247   5.3308   31.508   4.8687  100.811   7.9894   95.319   7.7224 -0.000000 0.000000 
1 1 1    0   23   21 o   22.657   9.0997   2.3490   2.1270   2.8770   3.2781   1.9650   2.7954   24.268   13.527   21.045   12.175 -0.000000 0.000000 
1 1 1    0   23   22 o   98.855   6.1946   35.323   3.8667   28.939   5.9219   40.067   5.1051   89.944   10.135  107.767   7.1253 -0.000000 0.000000 
1 1 1    0   24    0 o   87.921   6.6079   26.462   3.8510   0.0000   0.0000   26.462   3.8510   87.921   6.6079   87.921   6.6079 0.000000 0.000000 
1 1 1    0   24    1 o  109.278   4.9708   40.452   3.5773   43.457   5.5343   38.294   4.6884  112.671   7.3869  105.885   6.6535 -0.000000 0.000000 
1 1 1    0   24    2 o   47.223   7.8773   9.5537   2.0930   5.8614   3.1905   12.343   2.7730   35.298   13.974   59.149   7.2761 -0.000000 0.000000 
1 1 1    0   24    3 f   98.328   4.8016   32.723   3.1084   39.126   4.6641   27.606   4.1694  107.069   6.5425   89.587   7.0296 -0.000000 0.000000 
1 1 1    0   24    4 f  108.015   4.8010   39.748   3.4440   41.567   5.0719   38.192   4.6915  110.295   6.9095  105.735   6.6677 -0.000000 0.000000 
1 1 1    0   24    5 o   53.494   7.4607   10.799   2.3386   10.544   3.6171   10.982   3.0655   52.138   11.851   54.850   9.0672 -0.000000 0.000000 
1 1 1    0   24    6 o  102.698   4.9710   35.884   3.3785   38.897   5.0562   33.454   4.5410  106.589   7.1369   98.806   6.9214 -0.000000 0.000000 
1 1 1    0   24    7 o   20.753   8.3644   1.5298   1.9491  -0.0016   2.7131   3.1632   2.8019   16.393   10.582   25.113   12.957 -0.000000 0.000000 
1 1 1    0   24    8 o  108.689   5.0058   39.675   3.5770   45.387   5.5993   35.737   4.6494  115.191   7.3054  102.187   6.8455 -0.000000 0.000000 
1 1 1    0   24    9 o  385.034   6.7357  504.778   17.384  489.966   24.684  519.353   24.487  379.320   9.7044  390.747   9.3436 -0.000000 0.000000 
1 1 1    0   24   10 o  140.134   4.9984   67.702   4.6128   59.735   6.8186   74.425   6.2635  132.185   7.7419  148.083   6.3245 -0.000000 0.000000 
1 1 1    0   24   11 o  138.383   4.8265   65.078   4.4568   68.537   6.4482   61.914   6.1669  141.930   6.8006  134.836   6.8507 -0.000000 0.000000 
1 1 1    0   24   12 f   72.449   4.7781   18.262   2.1613   18.414   2.6882   17.984   3.6347   73.265   5.5363   71.633   7.7891 -0.000000 0.000000 
1 1 1    0   24   13 o   28.521   8.7879   4.0113   1.7579   4.2669   2.2550   3.6155   2.8066   30.326   11.684   26.717   13.130 -0.000000 0.000000 
1 1 1    0   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24   16 o  122.443   5.4998   51.085   4.4606   57.579   6.6566   45.792   6.0094  129.551   7.7135  115.335   7.8417 -0.000000 0.000000 
1 1 1    0   24   17 f   16.788   7.8739  -0.9514   2.4017  -2.5635   3.6380   0.2939   3.1975   15.391   10.606   18.184   11.641 -0.000000 0.000000 
1 1 1    0   24   18 o   13.699   6.8330  -3.0675   2.2242  -4.6521   4.2321  -2.4628   2.6144   15.053   10.605   12.346   8.6197 -0.000000 0.000000 
1 1 1    0   24   19 o  104.628   5.4386   37.782   3.7583   39.223   5.6151   36.613   5.0585  106.341   7.9653  102.914   7.4072 -0.000000 0.000000 
1 1 1    0   24   20 o   24.880   8.6280   1.3023   2.1575   6.4111   3.4589  -1.9513   2.7603   36.366   14.579   13.393   9.2314 -0.000000 0.000000 
1 1 1    0   25    1 f  146.198   4.5150   72.425   4.4026   79.779   6.3675   65.690   6.0939  153.379   6.2049  139.018   6.5606 -0.000000 0.000000 
1 1 1    0   25    2 o  171.643   4.8082   99.845   5.4961  101.472   8.2122   98.525   7.3968  172.830   7.1026  170.456   6.4829 -0.000000 0.000000 
1 1 1    0   25    3 o  175.016   4.7057  103.996   5.5074  100.214   7.8526  107.656   7.7263  171.822   6.8297  178.210   6.4752 -0.000000 0.000000 
1 1 1    0   25    4 f  228.643   5.0846  177.328   7.7876  174.389   11.085  180.192   10.943  226.732   7.2973  230.552   7.0825 -0.000000 0.000000 
1 1 1    0   25    5 o  144.680   4.6643   71.378   4.4921   67.741   6.5412   74.624   6.1799  141.066   6.9430  148.295   6.2303 -0.000000 0.000000 
1 1 1    0   25    6 f   31.621   9.3842   4.9890   2.1274   3.5060   3.4597   5.8906   2.6976   26.554   14.198   36.689   12.275 -0.000000 0.000000 
1 1 1    0   25    7 o   17.750   7.8205   0.7931   1.8073  -0.6991   3.5594   1.3115   2.0979   17.598   11.625   17.902   10.465 -0.000000 0.000000 
1 1 1    0   25    8 o   66.711   5.6281   15.509   2.4087   17.482   3.6826   14.033   3.1844   70.480   8.0520   62.942   7.8656 -0.000000 0.000000 
1 1 1    0   25    9 o   27.754   8.7653   3.1850   1.8948   6.1562   3.0981   1.4094   2.3950   36.660   13.566   18.848   11.104 -0.000000 0.000000 
1 1 1    0   25   10 o  212.486   5.1335  153.253   7.3016  155.589   10.543  151.099   10.122  214.016   7.3552  210.957   7.1631 -0.000000 0.000000 
1 1 1    0   25   11 o   22.913   8.4944   2.6205   1.7365   2.9845   2.4252   2.2377   2.4874   24.264   12.157   21.562   11.867 -0.000000 0.000000 
1 1 1    0   25   12 o   30.648   8.5455   4.6854   1.8694   5.7792   2.3562   2.8276   3.0708   37.244   10.851   24.053   13.205 -0.000000 0.000000 
1 1 1    0   25   13 o   69.431   7.3918   18.322   2.8647   1.9791   3.6110   46.072   4.7054   22.599   13.483  116.262   6.0642 -0.000000 0.000000 
1 1 1    0   25   14 o  105.436   7.1407   38.234   5.0029   38.234   5.0029   0.0000   0.0000  105.436   7.1407  105.436   7.1407 -0.000000 0.000000 
1 1 1    0   25   15 o  100.372   5.3221   34.686   3.5301   36.525   5.2477   33.166   4.7708  102.762   7.7036   97.981   7.3452 -0.000000 0.000000 
1 1 1    0   25   16 o  184.648   5.2237  116.759   6.4431  110.812   9.1984  122.487   9.0278  179.886   7.6456  189.411   7.1200 -0.000000 0.000000 
1 1 1    0   25   17 o  108.460   5.3505   40.824   3.8133   39.700   5.7673   41.697   5.0828  106.858   8.1454  110.061   6.9399 -0.000000 0.000000 
1 1 1    0   26    0 f  220.746   6.9392  164.691   10.264   0.0000   0.0000  164.691   10.264  220.746   6.9392  220.746   6.9392 0.000000 0.000000 
1 1 1    0   26    1 o  307.310   5.8419  321.740   11.906  383.642   17.130  263.893   16.559  336.321   7.5928  278.298   8.8803 -0.000000 0.000000 
1 1 1    0   26    2 o   94.105   4.3608   30.739   2.6350   32.258   3.3772   28.375   4.2129   97.407   5.1964   90.802   7.0045 -0.000000 0.000000 
1 1 1    0   26    3 o  109.303   4.7708   40.678   3.4531   42.446   5.1991   39.283   4.6190  111.363   7.0155  107.243   6.4672 -0.000000 0.000000 
1 1 1    0   26    4 o  120.758   4.7725   50.025   3.8196   46.845   5.5912   52.808   5.2302  116.978   7.1792  124.538   6.2902 -0.000000 0.000000 
1 1 1    0   26    5 o   78.218   5.1663   21.095   2.6393   24.690   3.9162   18.104   3.5724   84.533   7.0091   71.904   7.5918 -0.000000 0.000000 
1 1 1    0   26    6 o  185.457   4.9030  116.656   6.0771  124.448   8.9020  109.855   8.3165  191.255   6.9516  179.658   6.9162 -0.000000 0.000000 
1 1 1    0   26    7 o  116.895   4.8959   46.699   3.7652   47.335   5.8108   46.239   4.9434  117.413   7.4377  116.377   6.3686 -0.000000 0.000000 
1 1 1    0   26    8 o   37.892   8.7274   6.9513   2.1318   4.1790   3.6314   8.4089   2.6332   28.554   14.746   47.230   9.3391 -0.000000 0.000000 
1 1 1    0   26    9 o   91.934   5.3364   28.929   3.2162   31.703   4.9534   26.907   4.2288   95.670   7.8304   88.199   7.2522 -0.000000 0.000000 
1 1 1    0   26   10 o  158.976   4.9952   85.982   5.2899   89.258   7.8786   83.293   7.1382  161.657   7.2908  156.295   6.8303 -0.000000 0.000000 
1 1 1    0   26   11 o   14.662   6.6995  -0.0243   1.5536   0.3804   2.0992  -0.5144   2.3101   15.251   9.6275   14.073   9.3190 -0.000000 0.000000 
1 1 1    0   26   12 o  179.373   4.2016  105.487   4.7542   98.606   5.7379  120.555   8.4913  170.636   5.0170  188.111   6.7412 -0.000000 0.000000 
1 1 1    0   26   13 f   33.035   13.918   5.3657   3.1130   5.3657   3.1130   0.0000   0.0000   33.035   13.918   33.035   13.918 -0.000000 0.000000 
1 1 1    0   26   14 o   72.727   7.5468   18.598   3.5951   18.598   3.5951   0.0000   0.0000   72.727   7.5468   72.727   7.5468 -0.000000 0.000000 
1 1 1    0   27    1 o   96.643   4.7800   32.252   3.0473   35.938   4.2933   28.509   4.3259  102.462   6.2937   90.824   7.1961 -0.000000 0.000000 
1 1 1    0   27    2 o  116.970   4.0688   46.354   3.0787   45.644   3.8859   47.552   5.0457  115.961   5.0111  117.979   6.4116 -0.000000 0.000000 
1 1 1    0   27    3 o  173.411   4.0963  103.021   4.4952  105.149   5.5521   98.973   7.6588  176.354   4.6954  170.469   6.7136 -0.000000 0.000000 
1 1 1    0   27    4 o   35.002   8.8951   5.7615   1.9483   4.7887   3.2474   6.3085   2.4353   30.687   14.235   39.318   10.670 -0.000000 0.000000 
1 1 1    0   27    5 o   94.945   5.1542   31.289   3.2161   29.893   4.7810   32.443   4.3466   92.773   7.8006   97.118   6.7388 -0.000000 0.000000 
1 1 1    0   27    6 f   57.559   7.0965   12.213   2.4686   12.930   3.8007   11.689   3.2468   58.764   10.675   56.354   9.3538 -0.000000 0.000000 
1 1 1    0   27    7 o   66.889   5.9523   16.016   2.5198   13.728   3.5412   18.363   3.5863   61.458   9.1842   72.319   7.5744 -0.000000 0.000000 
1 1 1    0   27    8 o   71.176   6.2326   17.596   2.8046   21.870   4.3972   14.666   3.6413   78.666   8.5828   63.686   9.0399 -0.000000 0.000000 
1 1 1    0   27    9 f   24.895   9.2429   3.1210   1.9606   2.8988   3.6314   3.2124   2.3293   24.691   14.049   25.098   12.015 -0.000000 0.000000 
1 1 1    0   27   10 f  254.006   4.7156  219.327   7.5446  218.402   9.2068  221.219   13.164  253.816   5.4068  254.195   7.7274 -0.000000 0.000000 
1 1 1    0   28    0 o  185.567   6.7353  116.825   8.3686   0.0000   0.0000  116.825   8.3686  185.567   6.7353  185.567   6.7353 0.000000 0.000000 
1 1 1    0   28    1 f   75.878   5.1991   19.912   2.4923   26.850   3.7545   14.447   3.3323   88.229   6.4144   63.527   8.1841 -0.000000 0.000000 
1 1 1    0   28    2 o   52.515   8.8868   10.194   2.8647   0.0000   0.0000   10.194   2.8647   52.515   8.8868   52.515   8.8868 -0.000000 0.000000 
1 1 1    0   28    3 o   19.171   7.3572   1.0324   1.5251  -0.7372   2.0224   3.3657   2.3222   12.618   8.4695   25.725   12.033 -0.000000 0.000000 
1 1 1    1    0    1 o   78.223   3.0944   20.780   1.6134   20.187   2.2801   21.374   2.2833   77.084   4.4383   79.363   4.3132 -0.000000 0.000000 
1 1 1    1    0    2 o  126.807   3.4147   54.301   2.8984   54.049   4.0950   54.554   4.1029  126.510   4.8359  127.104   4.8224 -0.000000 0.000000 
1 1 1    1    0    3 o  274.010   4.8496  253.044   8.9097  259.253   12.622  246.877   12.579  277.378   6.7849  270.643   6.9310 -0.000000 0.000000 
1 1 1    1    0    4 o   19.224   4.7416   1.6200   0.5491   1.6091   0.7167   1.6356   0.8544   19.464   6.2205   18.984   7.1579 -0.000000 0.000000 
1 1 1    1    0    5 o  465.061   7.2049  728.937   22.476  740.396   31.820  717.525   31.753  468.726   10.119  461.396   10.259 -0.000000 0.000000 
1 1 1    1    0    6 o   54.837   3.5582   10.384   1.2804   9.6462   1.8300   11.091   1.7920   52.807   5.2815   56.867   4.7695 -0.000000 0.000000 
1 1 1    1    0    7 o  141.968   3.7072   67.963   3.5232   69.003   5.0259   66.959   4.9404  143.038   5.2480  140.897   5.2376 -0.000000 0.000000 
1 1 1    1    0    8 o  626.204   13.212  1320.89   55.507   0.0000   0.0000  1320.89   55.507  626.204   13.212  626.204   13.212 -0.000000 0.000000 
1 1 1    1    0    9 o  273.101   4.9817  251.139   9.1228  253.291   12.933  249.008   12.870  274.269   7.0320  271.933   7.0582 -0.000000 0.000000 
1 1 1    1    0   10 o  203.478   4.3384  139.672   5.9071  130.448   8.3321  148.992   8.3758  196.676   6.3230  210.280   5.9419 -0.000000 0.000000 
1 1 1    1    0   11 o  310.398   5.4687  325.408   11.372  308.249   16.073  342.607   16.092  302.143   7.9335  318.654   7.5289 -0.000000 0.000000 
1 1 1    1    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   13 o  239.451   6.8006  193.329   10.916  193.329   10.916   0.0000   0.0000  239.451   6.8006  239.451   6.8006 -0.000000 0.000000 
1 1 1    1    0   14 o  389.153   6.4424  510.521   16.815  519.149   23.894  502.054   23.667  392.422   9.0775  385.885   9.1444 -0.000000 0.000000 
1 1 1    1    0   15 o  104.435   6.9420   37.148   4.8195   37.148   4.8195   0.0000   0.0000  104.435   6.9420  104.435   6.9420 -0.000000 0.000000 
1 1 1    1    0   16 o  692.565   14.682  1619.32   68.219  1619.32   68.219   0.0000   0.0000  692.565   14.682  692.565   14.682 -0.000000 0.000000 
1 1 1    1    0   17 o  712.680   15.074  1713.40   72.073  1713.40   72.073   0.0000   0.0000  712.680   15.074  712.680   15.074 -0.000000 0.000000 
1 1 1    1    0   18 o  270.386   7.5234  246.274   13.637  246.274   13.637   0.0000   0.0000  270.386   7.5234  270.386   7.5234 -0.000000 0.000000 
1 1 1    1    0   19 o  531.097   11.774  950.440   41.949  950.440   41.949   0.0000   0.0000  531.097   11.774  531.097   11.774 -0.000000 0.000000 
1 1 1    1    0   20 o   92.673   7.6952   29.460   4.7132   29.460   4.7132   0.0000   0.0000   92.673   7.6952   92.673   7.6952 -0.000000 0.000000 
1 1 1    1    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   22 o  401.821   6.7995  543.281   18.337  543.281   18.337   0.0000   0.0000  401.821   6.7995  401.821   6.7995 -0.000000 0.000000 
1 1 1    1    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   25 o  136.950   5.0344   63.324   4.6160   63.324   4.6160   0.0000   0.0000  136.950   5.0344  136.950   5.0344 -0.000000 0.000000 
1 1 1    1    0   26 o   46.725   9.0779   8.1383   2.5399   8.1383   2.5399   0.0000   0.0000   46.725   9.0779   46.725   9.0779 -0.000000 0.000000 
1 1 1    1    0   27 o   14.238   9.4100  -0.5394   2.3374  -0.5394   2.3374   0.0000   0.0000   14.238   9.4100   14.238   9.4100 -0.000000 0.000000 
1 1 1    1    0   28 o  131.850   5.0860   58.737   4.4883   58.737   4.4883   0.0000   0.0000  131.850   5.0860  131.850   5.0860 -0.000000 0.000000 
1 1 1    1    0   29 o  157.837   5.2533   84.124   5.5544   84.124   5.5544   0.0000   0.0000  157.837   5.2533  157.837   5.2533 -0.000000 0.000000 
1 1 1    1    0   30 o  142.082   5.3179   68.264   5.0582   68.264   5.0582   0.0000   0.0000  142.082   5.3179  142.082   5.3179 -0.000000 0.000000 
1 1 1    1    0   31 o   54.837   8.4890   10.862   2.9032   10.862   2.9032   0.0000   0.0000   54.837   8.4890   54.837   8.4890 -0.000000 0.000000 
1 1 1    1    0   32 o   22.632   11.138   2.5640   2.0207   2.5640   2.0207   0.0000   0.0000   22.632   11.138   22.632   11.138 -0.000000 0.000000 
1 1 1    1    0   33 o  297.800   6.2663  299.644   12.520  299.644   12.520   0.0000   0.0000  297.800   6.2663  297.800   6.2663 -0.000000 0.000000 
1 1 1    1    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   35 f   84.988   9.1930   25.397   5.0915   25.397   5.0915   0.0000   0.0000   84.988   9.1930   84.988   9.1930 -0.000000 0.000000 
1 1 1    1    0   36 o   49.740   9.5189   9.2814   2.8423   9.2814   2.8423   0.0000   0.0000   49.740   9.5189   49.740   9.5189 -0.000000 0.000000 
1 1 1    1    0   37 f   82.129   6.6310   23.307   3.6025   23.307   3.6025   0.0000   0.0000   82.129   6.6310   82.129   6.6310 -0.000000 0.000000 
1 1 1    1    0   38 f   40.422   11.665   6.8509   2.7468   6.8509   2.7468   0.0000   0.0000   40.422   11.665   40.422   11.665 -0.000000 0.000000 
1 1 1    1    1    0 o   7.8654   3.2210   0.2465   0.2799   0.1645   0.3965   0.3279   0.3953   7.2651   4.4004   8.4657   4.7049 -0.000000 0.000000 
1 1 1    1    1    1 o  220.448   2.9722  163.613   4.3993  167.407   6.2249  159.827   6.2183  223.007   4.1564  217.888   4.2496 5.119461 5.944309 
1 1 1    1    1    2 o  296.112   3.5813  295.173   7.1218  295.721   10.068  294.625   10.076  296.388   5.0579  295.836   5.0716 0.5520020 7.162654 
1 1 1    1    1    3 o  261.384   4.0339  228.875   6.6963  226.726   8.2086  233.149   11.578  259.651   4.7074  263.117   6.5522 -3.465393 8.067884 
1 1 1    1    1    4 o   86.145   2.2937   24.940   1.3262   25.914   1.8763   23.968   1.8748   87.827   3.1811   84.463   3.3052 3.363266 4.587380 
1 1 1    1    1    5 o  428.734   5.8704  623.838   15.899  604.593   27.432  633.573   19.510  423.500   9.6454  433.969   6.6942 -10.46893 11.74074 
1 1 1    1    1    6 f  274.080   4.8656  252.667   8.9530  244.419   12.622  261.017   12.701  269.572   6.9722  278.587   6.7887 -9.014801 9.731271 
1 1 1    1    1    7 o  560.920   8.4615  1060.25   31.860  1021.71   44.971  1099.08   45.145  550.654   12.161  571.185   11.769 -20.53137 16.92309 
1 1 1    1    1    8 o  581.804   6.1784  1138.53   24.139  1152.92   34.165  1124.19   34.112  585.480   8.6891  578.128   8.7859 7.352112 12.35688 
1 1 1    1    1    9 o  157.444   2.7534   83.287   2.9101   86.418   4.1304   80.201   4.1006  160.383   3.8348  154.505   3.9520 5.878738 5.506701 
1 1 1    1    1   10 o  177.561   2.8885  105.992   3.4442  107.108   4.8676  104.873   4.8742  178.498   4.0606  176.624   4.1092 1.874329 5.777030 
1 1 1    1    1   11 o  123.633   3.7534   51.995   2.7280   50.430   5.3233   52.553   3.1769  122.264   6.4832  125.003   3.7844 -2.738396 7.506889 
1 1 1    1    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   13 f   88.351   6.0302   26.280   3.5780   0.0000   0.0000   26.280   3.5780  ?   ?    88.351   6.0302      ?      ? 
1 1 1    1    1   14 o  274.747   4.4661  252.032   7.7665  260.140   13.562  248.076   9.4738  277.904   7.2666  271.590   5.1942 6.313141 8.932171 
1 1 1    1    1   15 o  161.042   3.8541   89.347   3.8707   81.283   6.7275   93.337   4.7325  155.432   6.4450  166.653   4.2285 -11.22020 7.708292 
1 1 1    1    1   16 o  313.901   4.9419  333.746   9.7679  324.819   16.982  338.160   11.941  310.642   8.1401  317.160   5.6063 -6.518494 9.883883 
1 1 1    1    1   17 o   78.531   5.1204   20.764   2.6963   19.493   3.8203   22.025   3.8061   76.130   7.4723   80.933   7.0027 -4.803146 10.24074 
1 1 1    1    1   18 o  177.878   4.6778  106.439   5.5850  102.595   7.9099  110.260   7.8869  174.669   6.7431  181.086   6.4853 -6.416824 9.355689 
1 1 1    1    1   19 o  403.828   5.8551  548.117   14.947  550.514   25.994  546.933   18.270  404.346   9.5724  403.309   6.7453 1.037323 11.71029 
1 1 1    1    1   20 o  207.060   4.2692  144.803   5.5586  142.302   9.7142  146.020   6.7780  205.676   7.0328  208.444   4.8419 -2.767929 8.538439 
1 1 1    1    1   21 o  188.371   4.2215  118.954   5.0021  120.539   8.8030  118.198   6.0788  189.236   6.9268  187.506   4.8273 1.729279 8.442983 
1 1 1    1    1   22 o  507.023   6.9055  857.593   22.243  898.198   38.675  837.524   27.189  515.495   11.171  498.552   8.1207 16.94336 13.81107 
1 1 1    1    1   23 o  277.169   7.8899  259.213   14.686   0.0000   0.0000  259.213   14.686  ?   ?   277.169   7.8899      ?      ? 
1 1 1    1    1   24 o   85.661   8.0409   24.762   4.6257   0.0000   0.0000   24.762   4.6257  ?   ?    85.661   8.0409      ?      ? 
1 1 1    1    1   25 o  205.151   4.3696  141.407   5.6787  140.331   6.9471  143.573   9.8582  204.127   5.0677  206.175   7.1198 -2.047623 8.739194 
1 1 1    1    1   26 o  258.415   3.9823  225.278   6.9029  221.763   9.9630  228.523   9.5732  256.447   5.7849  260.384   5.4746 -3.936615 7.964693 
1 1 1    1    1   27 o  178.986   4.4159  108.803   4.9992  106.033   8.6145  110.210   6.1387  177.102   7.2429  180.869   5.0538 -3.767120 8.831777 
1 1 1    1    1   28 o   32.200   7.2840   3.4475   1.7919   2.9002   2.5612   3.9723   2.5079   30.428   10.415   33.973   10.186 -3.544498 14.56790 
1 1 1    1    1   29 o   78.441   4.5225   20.615   2.3716   23.023   3.5593   18.693   3.1805   82.521   6.4226   74.361   6.3689 8.159897 9.045021 
1 1 1    1    1   30 o  185.557   3.7744  116.339   4.7002  114.560   6.7435  118.021   6.5546  184.153   5.4527  186.961   5.2204 -2.807800 7.548842 
1 1 1    1    1   31 o  179.244   4.5805  112.566   5.2256  122.628   6.6105   95.805   8.5322  190.573   5.1651  167.916   7.5662 22.65758 9.161072 
1 1 1    1    1   32 o  122.343   3.8976   50.599   3.2020   49.664   4.4994   51.559   4.5579  121.195   5.5281  123.490   5.4960 -2.295410 7.795222 
1 1 1    1    1   33 o   52.205   5.5096   9.6287   1.8355   8.0744   2.7603   10.861   2.4577   47.833   8.9209   56.577   6.4683 -8.744160 11.01913 
1 1 1    1    1   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   35 o   27.291   7.8099   1.2273   2.1485   1.0806   2.6857   1.4882   3.5809   25.359   10.230   29.224   11.804 -3.864681 15.61986 
1 1 1    1    1   36 f  254.066   4.1653  219.585   7.1057  213.811   9.9546  225.583   10.146  250.649   5.9138  257.483   5.8675 -6.834076 8.330699 
1 1 1    1    1   37 o  107.824   3.9281   38.913   2.8081   35.644   3.6374   43.736   4.4179  102.383   5.2902  113.266   5.8080 -10.88280 7.856130 
1 1 1    1    1   38 f   36.528   5.8903   4.5519   1.4251   6.9627   2.2607   2.9621   1.8359   44.156   7.9144   28.899   8.7262 15.25665 11.78063 
1 1 1    1    2    0 o  305.530   5.1804  314.723   10.615  319.635   15.013  309.811   15.010  307.928   7.2688  303.132   7.3830 -0.000000 0.000000 
1 1 1    1    2    1 o   70.467   2.7111   16.924   1.1908   16.065   2.0966   17.333   1.4468   69.113   4.5170   71.821   2.9995 -2.707291 5.422268 
1 1 1    1    2    2 o   43.052   2.1764   6.2279   0.6292   6.3283   0.8899   6.1276   0.8897   43.399   3.0532   42.705   3.1023 0.6941414 4.352795 
1 1 1    1    2    3 o  269.294   3.3786  243.901   6.1063  253.880   8.6350  233.918   8.6363  274.813   4.6788  263.775   4.8753 11.03793 6.757178 
1 1 1    1    2    4 o  248.643   3.2262  207.807   5.3861  212.696   7.6221  202.930   7.6122  251.567   4.5116  245.719   4.6129 5.848572 6.452403 
1 1 1    1    2    5 o  441.663   4.8701  656.284   14.443  642.164   20.423  670.408   20.427  436.902   6.9606  446.424   6.8133 -9.522003 9.740124 
1 1 1    1    2    6 f  241.403   3.9306  197.437   6.0163  191.015   10.302  200.761   7.4115  238.362   6.4355  244.443   4.5148 -6.081055 7.861209 
1 1 1    1    2    7 o  776.519   8.0157  2030.38   41.798  2060.67   59.117  2000.10   59.105  782.326   11.252  770.712   11.419 11.61365 16.03148 
1 1 1    1    2    8 o  275.619   4.3478  258.630   7.5580  265.288   9.2850  245.555   13.012  280.992   4.9203  270.246   7.1695 10.74612 8.695516 
1 1 1    1    2    9 o  445.725   6.1694  674.319   17.303  654.105   30.090  684.306   21.150  440.454   10.173  450.996   6.9831 -10.54230 12.33876 
1 1 1    1    2   10 o  177.930   3.6374  107.642   4.0533  103.502   7.0966  109.646   4.9379  175.288   6.0285  180.572   4.0719 -5.284012 7.274853 
1 1 1    1    2   11 o  456.544   10.225  707.581   31.349   0.0000   0.0000  707.581   31.349  ?   ?   456.544   10.225      ?      ? 
1 1 1    1    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   13 o  103.410   4.1704   35.940   2.8934   38.245   4.1671   33.794   4.0207  106.611   5.8202  100.209   5.9745 6.401764 8.340832 
1 1 1    1    2   14 o  149.035   4.3198   75.343   3.9558   73.313   7.1912   76.224   4.7370  147.511   7.2591  150.560   4.6849 -3.048416 8.639580 
1 1 1    1    2   15 o  268.015   4.8159  241.774   8.6597  228.111   12.183  255.727   12.311  260.346   6.9681  275.683   6.6497 -15.33722 9.631849 
1 1 1    1    2   16 o   77.901   4.0451   20.413   1.7583   20.375   3.7312   20.423   1.9936   77.832   7.1383   77.970   3.8072 -0.1386719 8.090164 
1 1 1    1    2   17 o  418.470   5.8873  582.336   15.621  609.646   27.272  569.001   19.057  425.562   9.5425  411.377   6.8978 14.18442 11.77454 
1 1 1    1    2   18 o  720.245   8.7947  1748.53   36.790  1755.60   73.734  1746.19   42.452  720.285   15.243  720.206   8.7771 0.7849121E-01 17.58947 
1 1 1    1    2   19 o  629.610   8.3058  1336.18   33.078  1340.35   57.422  1334.11   40.467  629.859   13.575  629.362   9.5743 0.4970093 16.61167 
1 1 1    1    2   20 o  390.118   5.7324  510.215   14.155  518.530   24.624  506.111   17.299  392.324   9.3458  387.911   6.6406 4.412689 11.46484 
1 1 1    1    2   21 o  250.299   4.5744  210.584   7.2305  211.503   12.600  210.133   8.8290  250.615   7.4863  249.983   5.2591 0.6326599 9.148886 
1 1 1    1    2   22 o  194.693   4.2803  126.482   5.2755  130.694   9.2117  124.427   6.4354  197.021   6.9620  192.365   4.9814 4.655640 8.560632 
1 1 1    1    2   23 o   39.853   12.874   5.2496   3.9259   0.0000   0.0000   5.2496   3.9259  ?   ?    39.853   12.874      ?      ? 
1 1 1    1    2   24 o  195.806   5.0293  129.267   6.6130  127.684   9.3496  130.852   9.3549  194.602   7.1541  197.011   7.0706 -2.409073 10.05853 
1 1 1    1    2   25 o  139.857   4.5430   68.022   4.0079   59.731   6.7385   72.561   4.9857  132.932   7.5481  146.782   5.0578 -13.84972 9.086011 
1 1 1    1    2   26 f  231.594   3.7251  180.771   5.7917  186.765   8.2093  174.830   8.1722  235.429   5.1922  227.759   5.3428 7.669846 7.450182 
1 1 1    1    2   27 o   84.470   3.5744   23.927   2.0202   22.805   2.7202   25.308   3.0168   82.278   4.9230   86.661   5.1835 -4.382561 7.148747 
1 1 1    1    2   28 f  238.466   3.8222  191.732   6.1210  193.550   8.6655  189.922   8.6473  239.597   5.3854  237.334   5.4253 2.263412 7.644385 
1 1 1    1    2   29 o  115.268   3.7413   44.772   2.8946   46.368   4.1778   43.299   4.0143  117.240   5.3061  113.297   5.2759 3.942833 7.482672 
1 1 1    1    2   30 o   73.238   4.7127   18.172   2.3154   18.228   3.3557   18.121   3.1989   73.331   6.8141   73.146   6.5120 0.1851425 9.425358 
1 1 1    1    2   31 o  119.231   3.8535   48.083   3.0812   45.256   4.3654   50.889   4.3495  115.712   5.6177  122.750   5.2762 -7.037582 7.706917 
1 1 1    1    2   32 o  229.896   3.9301  178.749   6.0636  170.461   8.5442  187.158   8.6065  224.495   5.6672  235.298   5.4465 -10.80315 7.860131 
1 1 1    1    2   33 o   89.032   5.5023   28.215   2.8804   29.681   3.3968   24.461   5.4343   93.677   5.3993   84.387   9.5890 9.290512 11.00458 
1 1 1    1    2   34 o  210.739   7.9258  151.630   11.217   0.0000   0.0000  151.630   11.217  ?   ?   210.739   7.9258      ?      ? 
1 1 1    1    2   35 o  118.056   5.7672   47.727   4.5629   52.032   6.5482   43.663   6.3617  123.299   7.9080  112.813   8.3969 10.48558 11.53449 
1 1 1    1    2   36 o   54.591   5.7610   10.594   2.0138   8.9659   3.0072   11.917   2.7115   50.132   9.2739   59.050   6.8375 -8.918343 11.52201 
1 1 1    1    2   37 o   32.997   6.9926   3.8039   1.6635   4.5158   2.5408   3.2697   2.2007   35.381   10.159   30.613   9.6114 4.767729 13.98517 
1 1 1    1    2   38 o   77.972   4.8912   21.355   2.5099   23.871   3.3769   18.249   3.7518   83.449   6.0257   72.495   7.7061 10.95440 9.782314 
1 1 1    1    3    0 o   13.875   4.4879   0.9402   0.4569   0.8784   0.6451   1.0024   0.6472   13.353   6.3310   14.398   6.3625 -0.000000 0.000000 
1 1 1    1    3    1 o  318.339   5.3628  341.378   11.458  355.967   16.217  326.839   16.190  325.151   7.4267  311.527   7.7384 13.62332 10.72563 
1 1 1    1    3    2 o  103.138   2.2675   35.733   1.5704   35.009   2.2108   36.471   2.2310  102.083   3.2249  104.193   3.1884 -2.110329 4.534952 
1 1 1    1    3    3 o  154.038   2.5499   79.738   2.6370   81.640   3.7211   77.820   3.7376  155.884   3.5545  152.192   3.6569 3.692810 5.099714 
1 1 1    1    3    4 o  440.998   5.9150  649.889   16.519  669.485   28.801  640.282   20.166  445.724   9.6216  436.273   6.8830 9.450836 11.83004 
1 1 1    1    3    5 o  310.966   4.5984  323.744   9.0237  329.190   15.796  321.105   10.994  312.830   7.5186  309.102   5.2964 3.727600 9.196774 
1 1 1    1    3    6 o  750.045   9.4952  1889.74   45.106  1916.94   78.324  1876.24   55.173  753.582   15.476  746.507   11.005 7.074463 18.99049 
1 1 1    1    3    7 o  264.321   4.2546  236.136   7.0589  230.956   12.364  238.641   8.5980  262.120   7.0236  266.522   4.8037 -4.401184 8.509219 
1 1 1    1    3    8 f  742.136   9.6127  1876.56   44.903  1813.27   77.932  1908.01   54.940  731.897   15.855  752.375   10.873 -20.47864 19.22538 
1 1 1    1    3    9 o   86.462   3.5501   25.624   1.8831   23.930   3.3956   26.376   2.2630   84.333   5.9955   88.591   3.8036 -4.258308 7.100280 
1 1 1    1    3   10 o  267.778   4.9417  241.421   8.8868   0.0000   0.0000  241.421   8.8868  ?   ?   267.778   4.9417      ?      ? 
1 1 1    1    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   12 o  184.934   4.2798  114.831   5.3052  124.971   7.7420  105.855   7.2843  192.611   5.9852  177.257   6.1192 15.35501 8.559577 
1 1 1    1    3   13 o  268.426   4.5389  240.729   7.8912  248.999   13.114  236.035   9.8801  271.940   7.1809  264.912   5.5535 7.028534 9.077797 
1 1 1    1    3   14 o  263.446   4.1258  228.084   6.4727  245.333   12.699  222.030   7.5232  269.898   7.0063  256.995   4.3590 12.90308 8.251634 
1 1 1    1    3   15 o   37.919   5.9589   5.3057   1.1765   4.1722   2.8589   5.5368   1.2908   35.253   10.936   40.586   4.7360 -5.332512 11.91774 
1 1 1    1    3   16 o  229.479   4.8528  176.953   7.4787   0.0000   0.0000  176.953   7.4787  ?   ?   229.479   4.8528      ?      ? 
1 1 1    1    3   17 o  170.267   3.9417  101.769   3.8580   88.981   7.5740  106.250   4.4831  162.685   6.9324  177.850   3.7535 -15.16530 7.883348 
1 1 1    1    3   18 o  303.357   4.9013  308.741   9.3807  311.631   16.398  307.335   11.437  304.332   8.0231  302.383   5.6320 1.949280 9.802588 
1 1 1    1    3   19 o  351.023   5.0712  422.304   11.137  392.738   19.360  436.926   13.615  341.538   8.4406  360.508   5.6235 -18.96960 10.14240 
1 1 1    1    3   20 o  422.622   5.6891  596.372   13.966  611.376   28.143  591.470   16.086  425.835   9.8410  419.409   5.7111 6.425934 11.37816 
1 1 1    1    3   21 f   71.240   5.6666   18.310   2.4358   14.131   4.2613   20.337   2.9685   64.717   9.8046   77.762   5.6843 -13.04430 11.33324 
1 1 1    1    3   22 o  310.528   5.1779  321.071   10.425  339.131   17.360  310.884   13.038  317.158   8.1505  303.898   6.3886 13.25922 10.35587 
1 1 1    1    3   23 o  396.717   9.6250  532.199   25.643   0.0000   0.0000  532.199   25.643  ?   ?   396.717   9.6250      ?      ? 
1 1 1    1    3   24 o  282.276   5.7044  269.228   10.796  249.785   15.179  289.130   15.357  271.908   8.3126  292.644   7.8143 -20.73590 11.40883 
1 1 1    1    3   25 o  358.499   6.4854  435.794   15.613  444.115   22.150  427.578   22.010  361.922   9.1132  355.076   9.2301 6.846069 12.97090 
1 1 1    1    3   26 o  119.812   4.5545   48.884   3.4350   47.229   5.9607   49.707   4.2031  118.164   7.5113  121.459   5.1529 -3.294991 9.108905 
1 1 1    1    3   27 o  277.888   4.4143  260.660   8.2202  261.096   12.031  260.278   11.258  278.058   6.4427  277.718   6.0361 0.3399963 8.828508 
1 1 1    1    3   28 o  163.614   3.5660   90.226   3.9181   90.242   5.5182   90.210   5.5642  163.631   5.0215  163.597   5.0645 0.3398132E-01 7.131963 
1 1 1    1    3   29 o  203.955   3.7228  140.296   5.0985  141.897   7.2826  138.758   7.1403  205.092   5.2874  202.818   5.2423 2.273514 7.445676 
1 1 1    1    3   30 o  152.539   3.7788   78.884   3.8557   85.473   5.3938   72.000   5.5137  159.125   5.0474  145.952   5.6252 13.17241 7.557698 
1 1 1    1    3   31 f  122.064   3.6001   50.316   2.9509   51.047   4.1710   49.583   4.1755  122.957   5.0512  121.171   5.1312 1.786781 7.200254 
1 1 1    1    3   32 o   60.254   4.9599   12.153   1.9917   10.434   2.6508   14.380   3.0182   55.422   7.1220   65.086   6.9050 -9.664097 9.919800 
1 1 1    1    3   33 o  173.531   6.9121  103.480   8.0452   96.620   11.246  110.669   11.514  167.552   9.9946  179.510   9.5508 -11.95792 13.82421 
1 1 1    1    3   34 o   38.216   13.569   4.5872   4.3702   0.0000   0.0000   4.5872   4.3702  ?   ?    38.216   13.569      ?      ? 
1 1 1    1    3   35 o  107.527   6.0159   39.766   4.3170   40.731   5.8335   38.598   6.4186  109.114   7.9608  105.940   9.0217 3.174187 12.03183 
1 1 1    1    3   36 o   32.595   6.6403   3.1140   1.6877   6.4792   2.6595   0.8449   2.1838   42.408   9.5659   22.782   9.2125 19.62608 13.28068 
1 1 1    1    3   37 f  110.000   4.2048   41.284   3.1025   40.880   4.2757   41.733   4.5087  109.471   5.8159  110.529   6.0742 -1.057587 8.409531 
1 1 1    1    3   38 o   99.045   4.3638   33.655   2.8976   33.484   3.9783   33.850   4.2288   98.837   5.9936   99.254   6.3442 -0.4173889 8.727633 
1 1 1    1    4    0 o   51.395   2.8332   9.1573   0.8791   8.7243   1.5857   9.3495   1.0563   50.286   4.7955   52.503   3.0186 -0.000000 0.000000 
1 1 1    1    4    1 o  373.446   4.2428  469.036   10.639  461.403   15.097  476.565   14.995  370.421   6.0689  376.470   5.9308 -6.049225 8.485668 
1 1 1    1    4    2 o   34.469   3.4209   4.4383   0.6656   3.2401   1.2067   4.9623   0.7979   30.502   6.1037   38.435   3.0913 -7.933126 6.841819 
1 1 1    1    4    3 o  496.607   6.5952  831.342   20.690  828.114   35.953  832.940   25.298  495.640   10.801  497.575   7.5708 -1.935272 13.19032 
1 1 1    1    4    4 o  536.591   7.0142  965.673   23.826  980.801   41.432  958.198   29.122  539.479   11.436  533.703   8.1252 5.775696 14.02846 
1 1 1    1    4    5 o  151.431   3.0202   75.017   2.6121   80.874   5.4639   73.282   2.9739  155.147   5.2440  147.715   2.9978 7.431519 6.040427 
1 1 1    1    4    6 o  212.745   3.5947  154.014   4.3536  148.386   8.9000  155.785   4.9916  210.125   6.3069  215.365   3.4512 -5.239746 7.189473 
1 1 1    1    4    7 o  782.009   9.8334  2051.76   48.722  2106.27   84.766  2024.87   59.539  788.987   15.998  775.031   11.439 13.95636 19.66682 
1 1 1    1    4    8 f  286.128   4.4261  274.038   7.9448  279.292   14.074  271.581   9.6251  288.036   7.2756  284.219   5.0426 3.817108 8.852236 
1 1 1    1    4    9 f  270.166   4.1961  250.220   6.4640  237.719   13.128  254.221   7.4267  265.390   7.3656  274.942   4.0222 -9.552032 8.392273 
1 1 1    1    4   10 o  233.693   4.5563  183.768   7.1507   0.0000   0.0000  183.768   7.1507  ?   ?   233.693   4.5563      ?      ? 
1 1 1    1    4   11 o  243.291   6.5799  199.514   10.751   0.0000   0.0000  199.514   10.751  ?   ?   243.291   6.5799      ?      ? 
1 1 1    1    4   12 o  137.310   3.9363   63.914   2.7722   62.704   6.5497   64.178   3.0597  136.421   7.1490  138.199   3.2968 -1.778107 7.872565 
1 1 1    1    4   13 o  118.716   3.7248   47.543   2.8748   46.839   4.6782   47.971   3.6441  117.981   5.9044  119.450   4.5426 -1.469009 7.449672 
1 1 1    1    4   14 o  254.911   4.1308  218.952   6.0714  217.760   12.279  219.339   6.9850  254.344   7.1889  255.478   4.0712 -1.134567 8.261622 
1 1 1    1    4   15 o  440.068   7.1230  653.159   21.042  637.609   29.947  668.321   29.572  434.862   10.254  445.275   9.8891 -10.41385 14.24604 
1 1 1    1    4   16 o  143.556   3.6503   67.506   2.9977   72.606   6.2519   65.984   3.4160  146.959   6.3346  140.153   3.6293 6.806396 7.300641 
1 1 1    1    4   17 o  476.653   6.4787  786.143   17.664  723.655   35.418  806.831   20.379  463.386   11.381  489.920   6.1939 -26.53409 12.95734 
1 1 1    1    4   18 o  211.579   4.8948  153.453   5.3748  145.908   12.411  155.195   5.9631  208.224   8.8752  214.933   4.1312 -6.709290 9.789543 
1 1 1    1    4   19 o  244.439   4.2604  200.691   5.9855  201.303   12.189  200.496   6.8709  244.601   7.4203  244.277   4.1883 0.3238525 8.520762 
1 1 1    1    4   20 o  287.413   5.3371  274.998   8.5100  283.737   18.348  272.602   9.6058  290.071   9.4185  284.754   5.0231 5.316925 10.67427 
1 1 1    1    4   21 o  485.841   6.4709  801.368   18.150  784.903   36.480  806.784   20.923  481.993   11.270  489.689   6.3623 -7.696136 12.94185 
1 1 1    1    4   22 o  214.383   7.0928  154.879   10.212   0.0000   0.0000  154.879   10.212  ?   ?   214.383   7.0928      ?      ? 
1 1 1    1    4   23 f  267.791   7.7436  241.876   13.926   0.0000   0.0000  241.876   13.926  ?   ?   267.791   7.7436      ?      ? 
1 1 1    1    4   24 o  200.134   5.1573  135.248   6.9145  123.000   9.6749  148.035   9.8857  190.832   7.5492  209.435   7.0285 -18.60330 10.31463 
1 1 1    1    4   25 o   28.641   7.5185   2.2203   1.7407   1.4131   3.6374   2.4600   1.9824   29.645   11.924   27.638   9.1612 2.007622 15.03692 
1 1 1    1    4   26 o  151.301   4.5231   79.256   4.2844   71.520   7.3703   83.204   5.2655  145.431   7.5463  157.171   4.9885 -11.74030 9.046103 
1 1 1    1    4   27 o  145.474   4.4961   73.295   4.1198   65.888   6.9962   77.227   5.0973  139.553   7.4650  151.396   5.0134 -11.84277 8.992261 
1 1 1    1    4   28 o  112.129   4.5154   43.079   3.0533   41.163   5.6967   43.852   3.6166  110.187   7.6985  114.071   4.7210 -3.884277 9.030779 
1 1 1    1    4   29 o   31.719   6.9826   3.4052   1.6711   4.1498   2.3207   2.6033   2.4084   34.386   9.6535   29.051   10.091 5.335676 13.96524 
1 1 1    1    4   30 o   32.091   6.9532   3.3455   1.5974   2.7340   1.9973   4.4309   2.6610   28.598   9.1769   35.584   10.449 -6.985489 13.90648 
1 1 1    1    4   31 o   31.272   6.7262   3.2694   1.5328   4.1456   2.3694   2.6387   2.0101   34.313   9.7972   28.231   9.2187 6.081945 13.45244 
1 1 1    1    4   32 f  178.689   3.8024  108.067   4.5586  111.962   6.3952  104.043   6.4999  181.999   5.2323  175.379   5.5187 6.619476 7.604781 
1 1 1    1    4   33 o   44.737   9.4143   7.0173   3.0766   5.3731   4.2233   8.8764   4.4910   40.006   13.376   49.468   13.252 -9.461708 18.82861 
1 1 1    1    4   34 o   32.704   9.4283   3.7661   2.1845   0.0000   0.0000   3.7661   2.1845  ?   ?    32.704   9.4283      ?      ? 
1 1 1    1    4   35 o   72.781   7.1682   18.266   3.4913   17.485   4.7069   19.223   5.2054   71.117   9.8552   74.444   10.412 -3.326729 14.33646 
1 1 1    1    4   36 o   77.180   6.2301   19.831   2.9278   18.830   3.4380   22.472   5.5855   74.205   6.8988   80.155   10.376 -5.949440 12.46027 
1 1 1    1    4   37 o   51.748   8.0845   10.570   2.5698   11.788   3.0452   7.5567   4.7897   58.403   7.7640   45.094   14.183 13.30941 16.16893 
1 1 1    1    5    0 o  736.737   7.6044  1826.57   37.606  1819.66   53.154  1833.49   53.213  735.338   10.769  738.135   10.740 -0.000000 0.000000 
1 1 1    1    5    1 o  288.251   3.2228  279.274   6.1091  279.762   7.8811  278.539   9.6699  288.583   4.0666  287.919   5.0010 0.6631775 6.445684 
1 1 1    1    5    2 o  421.448   4.6725  597.066   13.224  587.843   18.680  606.330   18.722  418.182   6.6516  424.713   6.5640 -6.530945 9.345049 
1 1 1    1    5    3 o  553.932   5.8963  1031.90   21.934  1040.80   31.004  1022.98   31.035  556.328   8.2983  551.535   8.3787 4.793274 11.79257 
1 1 1    1    5    4 o  186.755   2.8331  117.166   3.5528  118.920   5.0152  115.399   5.0337  188.159   3.9689  185.352   4.0439 2.806946 5.666136 
1 1 1    1    5    5 f  870.446   8.9359  2554.70   52.228  2500.97   73.835  2608.50   73.887  861.250   12.766  879.642   12.507 -18.39233 17.87172 
1 1 1    1    5    6 o  473.668   6.3157  748.435   18.976  776.574   33.030  734.571   23.185  480.049   10.245  467.286   7.3880 12.76343 12.63138 
1 1 1    1    5    7 o  266.544   4.1885  233.789   7.0802  254.606   12.464  223.870   8.6032  275.044   6.7476  258.045   4.9644 16.99933 8.377081 
1 1 1    1    5    8 o   72.774   3.1716   16.977   1.4597   20.299   2.6295   15.498   1.7550   77.659   5.0417   67.889   3.8493 9.770424 6.343190 
1 1 1    1    5    9 o  216.460   3.9310  157.906   5.3463  157.714   9.3941  157.999   6.5020  216.235   6.4690  216.685   4.4681 -0.4498138 7.862070 
1 1 1    1    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   11 o   65.969   6.1651   14.657   2.7313   14.657   2.7313   0.0000   0.0000   65.969   6.1651  ?   ?       ?      ? 
1 1 1    1    5   12 o  196.756   3.7453  132.396   4.1921  126.027   8.5499  134.412   4.8099  193.508   6.5792  200.004   3.5810 -6.496552 7.490587 
1 1 1    1    5   13 o  322.275   5.7729  350.446   12.469  323.660   17.581  377.559   17.688  309.827   8.4493  334.723   7.8686 -24.89587 11.54582 
1 1 1    1    5   14 o  469.135   6.5746  748.511   19.415  723.042   33.698  761.167   23.755  462.771   10.843  475.500   7.4388 -12.72900 13.14920 
1 1 1    1    5   15 o  643.716   7.7898  1375.84   29.249  1438.60   58.842  1355.24   33.708  652.742   13.423  634.690   7.9083 18.05212 15.57959 
1 1 1    1    5   16 o  385.983   5.4634  510.682   12.098  482.461   24.325  519.956   13.944  378.601   9.5672  393.363   5.2786 -14.76205 10.92674 
1 1 1    1    5   17 o  505.365   6.1358  855.815   19.591  871.245   34.219  848.290   23.895  508.527   10.020  502.202   7.0850 6.325348 12.27164 
1 1 1    1    5   18 o  128.416   3.7417   55.534   2.8066   55.209   5.5676   55.645   3.2497  128.132   6.4702  128.699   3.7599 -0.5665741 7.483348 
1 1 1    1    5   19 f  141.979   3.9163   68.809   3.1679   65.795   6.4551   69.765   3.6358  139.856   6.8727  144.103   3.7570 -4.246643 7.832537 
1 1 1    1    5   20 o  148.581   4.2485   73.850   3.9554   75.419   7.0256   73.123   4.7860  149.682   6.9892  147.481   4.8321 2.200821 8.496936 
1 1 1    1    5   21 o  230.522   4.2196  176.573   5.5861  183.048   11.481  174.565   6.3939  233.145   7.3326  227.900   4.1776 5.244415 8.439146 
1 1 1    1    5   22 f  347.533   8.7506  407.985   20.423   0.0000   0.0000  407.985   20.423  ?   ?   347.533   8.7506      ?      ? 
1 1 1    1    5   23 o  155.173   4.9143   80.795   5.1039   90.765   7.4713   72.070   6.9890  164.124   6.7784  146.222   7.1172 17.90250 9.828629 
1 1 1    1    5   24 o  173.792   4.3130  101.136   4.7504  104.006   8.2652   99.720   5.8050  175.502   7.0126  172.081   5.0232 3.420303 8.626078 
1 1 1    1    5   25 o  263.892   5.5929  235.681   9.9092  230.288   14.049  241.021   13.979  260.859   8.0193  266.926   7.7981 -6.066010 11.18573 
1 1 1    1    5   26 o   89.746   4.9027   27.738   2.7620   25.662   4.7609   28.792   3.3911   87.064   8.1425   92.427   5.4631 -5.363480 9.805415 
1 1 1    1    5   27 o  134.722   4.4296   60.666   3.7610   63.011   6.6312   59.554   4.5665  136.504   7.2336  132.940   5.1149 3.563980 8.859290 
1 1 1    1    5   28 o  158.477   4.4240   81.036   4.4363   96.445   7.9744   74.130   5.3387  168.745   7.0368  148.208   5.3638 20.53612 8.847997 
1 1 1    1    5   29 f  247.376   4.7857  203.173   7.5052  219.978   13.197  195.140   9.1244  254.446   7.7229  240.306   5.6539 14.14009 9.571315 
1 1 1    1    5   30 o  162.795   3.7353   89.533   4.0830   87.374   5.7672   91.703   5.7812  160.816   5.3401  164.774   5.2244 -3.957672 7.470625 
1 1 1    1    5   31 o   82.026   6.3179   25.304   2.9820   28.241   3.5531   18.308   5.4842   91.333   5.7929   72.719   11.230 18.61391 12.63587 
1 1 1    1    5   32 o   53.584   7.6652   9.4853   2.1323   9.1276   2.3478   11.170   5.0949   51.843   6.7433   55.326   13.768 -3.483444 15.33035 
1 1 1    1    5   33 o  113.806   6.8883   44.019   5.2647   44.019   5.2647   0.0000   0.0000  113.806   6.8883  ?   ?       ?      ? 
1 1 1    1    5   34 o   72.980   5.0661   18.163   2.4806   17.132   3.4839   19.222   3.5326   70.856   7.3216   75.104   7.0039 -4.248459 10.13212 
1 1 1    1    5   35 o   57.095   8.3861   12.127   3.1615   15.808   4.3434   7.9781   4.6107   67.522   9.5783   46.668   13.768 20.85439 16.77229 
1 1 1    1    5   36 o   31.740   8.4443   2.8342   2.2232   2.9934   2.5550   2.3379   4.5113   30.280   10.401   33.201   13.306 -2.920940 16.88857 
1 1 1    1    5   37 o  103.431   5.2742   37.154   3.4766   36.233   5.8851   37.648   4.3089  101.973   8.5936  104.889   6.1170 -2.916130 10.54836 
1 1 1    1    6    0 o  344.644   3.9981  399.319   9.2477  402.670   13.072  395.962   13.084  346.094   5.6276  343.193   5.6805 -0.000000 0.000000 
1 1 1    1    6    1 o  464.332   3.8485  723.717   11.883  719.158   15.717  729.801   18.155  462.649   5.0587  466.016   5.8011 -3.367004 7.696920 
1 1 1    1    6    2 o  304.008   3.6808  310.542   7.5147  309.326   10.608  311.767   10.647  303.410   5.2062  304.606   5.2046 -1.195160 7.361540 
1 1 1    1    6    3 o  343.751   4.0278  397.170   9.2974  402.981   13.131  391.327   13.166  346.275   5.6465  341.226   5.7454 5.049011 8.055608 
1 1 1    1    6    4 o  373.920   4.2986  470.079   10.794  469.721   15.246  470.439   15.285  373.777   6.0736  374.062   6.0847 -0.2849121 8.597243 
1 1 1    1    6    5 o  180.729   2.8463  109.761   3.4545  110.639   4.8788  108.878   4.8919  181.454   4.0036  180.003   4.0468 1.451965 5.692583 
1 1 1    1    6    6 o  282.855   3.5862  269.148   6.8122  270.828   9.6293  267.464   9.6385  283.740   5.0534  281.969   5.0900 1.771240 7.172479 
1 1 1    1    6    7 o  222.625   3.1696  166.852   4.7352  174.628   6.7060  159.119   6.6874  227.811   4.3832  217.439   4.5796 10.37177 6.339185 
1 1 1    1    6    8 o  105.915   2.6334   37.752   1.8700   40.442   2.6518   35.093   2.6373  109.674   3.6004  102.155   3.8441 7.519096 5.266896 
1 1 1    1    6    9 o  296.694   5.3045  296.314   10.569   0.0000   0.0000  296.314   10.569  ?   ?   296.694   5.3045      ?      ? 
1 1 1    1    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   11 o  193.097   4.4827  125.340   5.8101  130.482   8.3691  120.556   8.0725  196.917   6.3285  189.278   6.3506 7.639343 8.965498 
1 1 1    1    6   12 o  247.550   4.3606  207.805   6.7663  201.932   11.860  210.639   8.2386  244.829   7.2133  250.271   4.9017 -5.442200 8.721202 
1 1 1    1    6   13 o  374.644   5.5121  472.841   13.024  472.084   22.718  473.211   15.895  374.237   9.0392  375.051   6.3109 -0.8140259 11.02423 
1 1 1    1    6   14 o  361.020   5.4194  439.826   12.331  434.682   21.485  442.352   15.057  359.317   8.9035  362.723   6.1813 -3.405487 10.83886 
1 1 1    1    6   15 o  350.743   4.7693  413.355   11.234   0.0000   0.0000  413.355   11.234  ?   ?   350.743   4.7693      ?      ? 
1 1 1    1    6   16 o  131.887   3.8426   61.950   2.8705   51.930   5.6891   65.372   3.3248  124.271   6.8168  139.502   3.5489 -15.23088 7.685236 
1 1 1    1    6   17 o  470.103   6.4137  764.021   17.244  705.052   34.606  783.501   19.890  457.414   11.265  482.792   6.1345 -25.37750 12.82736 
1 1 1    1    6   18 o  316.861   4.9896  345.319   9.2844  322.051   17.965  353.799   10.845  309.271   8.6495  324.452   4.9772 -15.18143 9.979281 
1 1 1    1    6   19 o  170.938   4.0438  102.771   3.9490   89.658   7.8172  107.263   4.5759  163.208   7.1320  178.667   3.8136 -15.45894 8.087615 
1 1 1    1    6   20 o  299.506   4.6910  301.814   8.0929  301.940   16.414  301.774   9.3021  299.384   8.1640  299.629   4.6228 -0.2456970 9.381951 
1 1 1    1    6   21 o  234.413   4.2675  186.118   5.7612  182.677   11.631  187.237   6.6319  232.823   7.4388  236.002   4.1844 -3.179153 8.534926 
1 1 1    1    6   22 o  109.665   6.9083   40.528   5.0878   0.0000   0.0000   40.528   5.0878  ?   ?   109.665   6.9083      ?      ? 
1 1 1    1    6   23 o  222.796   4.1409  163.850   5.3457  173.883   10.901  160.674   6.1338  227.022   7.1502  218.569   4.1787 8.452621 8.281716 
1 1 1    1    6   24 o  156.626   3.9925   83.086   3.6540   81.854   7.2241   83.510   4.2358  155.696   6.9089  157.555   4.0032 -1.858414 7.984928 
1 1 1    1    6   25 o  295.209   5.9041  295.410   11.698  283.118   16.540  307.710   16.546  289.008   8.5219  301.410   8.1739 -12.40298 11.80828 
1 1 1    1    6   26 o   62.052   6.8797   13.104   2.8644   13.724   4.0480   12.483   4.0537   63.541   9.4863   60.564   9.9665 2.977303 13.75937 
1 1 1    1    6   27 o   67.752   6.7595   15.583   3.0652   13.880   4.2383   17.450   4.4382   63.850   9.8841   71.654   9.2231 -7.804028 13.51890 
1 1 1    1    6   28 o  120.802   5.5220   49.667   4.4340   58.702   6.3472   41.056   6.1968  131.663   7.1784  109.941   8.3930 21.72230 11.04408 
1 1 1    1    6   29 o  107.705   5.9391   39.659   4.2294   48.796   6.0980   31.189   5.8710  119.847   7.5764   95.563   9.1481 24.28413 11.87811 
1 1 1    1    6   30 o  275.791   4.9978  250.747   8.6959  279.336   15.530  237.690   10.495  286.484   8.0721  265.097   5.8953 21.38690 9.995674 
1 1 1    1    6   31 o   70.366   4.6056   16.936   2.1562   18.507   2.9544   15.146   3.1541   73.945   5.9494   66.787   7.0321 7.157356 9.211147 
1 1 1    1    6   32 o   83.600   6.2435   23.697   3.5053   0.0000   0.0000   23.697   3.5053  ?   ?    83.600   6.2435      ?      ? 
1 1 1    1    6   33 o   92.509   7.8849   29.208   4.8986   0.0000   0.0000   29.208   4.8986  ?   ?    92.509   7.8849      ?      ? 
1 1 1    1    6   34 o   56.993   7.0414   10.471   2.5256   14.797   4.4801   8.4552   3.0579   65.320   10.213   48.667   9.6965 16.65324 14.08283 
1 1 1    1    6   35 o  166.973   5.6714   95.920   6.3571   92.307   8.8872   99.705   9.0972  163.724   8.0828  170.223   7.9579 -6.498901 11.34280 
1 1 1    1    6   36 o   41.652   6.9466   6.3206   1.9351   4.7706   2.7233   7.9012   2.7501   36.363   10.540   46.942   9.0517 -10.57911 13.89322 
1 1 1    1    6   37 o   23.197   6.9265   0.1880   1.8436  -0.5727   2.4081   1.2655   2.8658   20.307   8.9757   26.087   10.552 -5.780724 13.85295 
1 1 1    1    7    0 o  146.298   2.5673   72.022   2.5189   72.067   3.5597   71.977   3.5648  146.345   3.6270  146.252   3.6345 -0.000000 0.000000 
1 1 1    1    7    1 o  423.083   3.3192  601.662   9.4303  593.579   13.325  609.774   13.348  420.233   4.7215  425.932   4.6665 -5.699158 6.638384 
1 1 1    1    7    2 o  114.336   1.9822   43.905   1.5218   44.384   2.1747   43.445   2.1303  114.947   2.8171  113.724   2.7893 1.223122 3.964376 
1 1 1    1    7    3 f  138.761   2.5930   64.675   2.4151   61.801   3.3782   67.680   3.4541  135.608   3.7094  141.914   3.6242 -6.306168 5.186001 
1 1 1    1    7    4 o  137.305   2.6239   63.405   2.4184   65.197   3.4074   61.587   3.4330  139.263   3.6433  135.347   3.7769 3.915878 5.247714 
1 1 1    1    7    5 o  128.663   2.6215   55.661   2.2650   56.428   3.2270   54.917   3.1798  129.536   3.7095  127.791   3.7051 1.745644 5.242945 
1 1 1    1    7    6 o  231.275   3.2239  180.008   5.0073  179.544   7.0695  180.476   7.0932  230.976   4.5575  231.574   4.5610 -0.5985107 6.447785 
1 1 1    1    7    7 o  279.154   3.5975  262.285   6.7441  264.798   9.5312  259.766   9.5440  280.496   5.0597  277.811   5.1155 2.685089 7.195057 
1 1 1    1    7    8 o  129.107   2.7098   56.045   2.3483   53.644   3.3031   58.499   3.3391  126.309   3.8940  131.906   3.7694 -5.597252 5.419568 
1 1 1    1    7    9 o  313.267   5.4662  330.887   11.497  321.154   16.170  340.840   16.351  308.596   7.8024  317.939   7.6577 -9.342621 10.93245 
1 1 1    1    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   11 o  358.634   5.2454  429.048   11.903  446.136   20.832  420.765   14.504  363.687   8.5294  353.580   6.1080 10.10699 10.49083 
1 1 1    1    7   12 o  478.307   6.4783  762.433   19.647  797.755   34.290  745.170   23.972  486.166   10.503  470.448   7.5874 15.71808 12.95659 
1 1 1    1    7   13 o  262.741   4.5311  233.301   7.4697  228.862   13.102  235.439   9.0920  260.810   7.4806  264.671   5.1152 -3.860504 9.062222 
1 1 1    1    7   14 o  238.359   4.2539  181.531   6.4303  219.571   11.537  164.390   7.7447  255.544   6.7227  221.173   5.2141 34.37143 8.507781 
1 1 1    1    7   15 o  444.463   5.4744  664.506   16.103  823.544   23.438  522.315   22.162  494.903   7.0521  394.024   8.3753 100.8785 10.94883 
1 1 1    1    7   16 o  371.053   5.4516  455.867   12.835  485.028   22.458  441.723   15.641  379.628   8.8089  362.478   6.4253 17.15076 10.90326 
1 1 1    1    7   17 o  348.291   5.3567  408.475   11.776  407.461   20.505  408.975   14.385  347.839   8.7780  348.744   6.1420 -0.9050293 10.71347 
1 1 1    1    7   18 o  366.159   5.1731  447.976   10.954  457.505   22.201  444.910   12.593  368.513   8.9709  363.805   5.1545 4.707489 10.34625 
1 1 1    1    7   19 o  393.224   5.5064  521.480   12.484  519.493   25.254  522.123   14.361  392.418   9.5828  394.031   5.4270 -1.613678 11.01278 
1 1 1    1    7   20 o  177.490   4.1278  105.302   4.6593  108.084   8.0480  103.900   5.7142  179.191   6.6878  175.790   4.8403 3.399979 8.255591 
1 1 1    1    7   21 o   25.211   9.2819   1.6945   2.0682   0.0000   0.0000   1.6945   2.0682  ?   ?    25.211   9.2819      ?      ? 
1 1 1    1    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   23 o  135.146   4.9718   62.232   3.8684   60.579   7.7921   62.773   4.4563  133.747   8.6752  136.545   4.8597 -2.798157 9.943665 
1 1 1    1    7   24 o  138.339   4.3889   67.508   3.8041   55.575   6.3477   74.195   4.7520  128.234   7.3709  148.445   4.7667 -20.21146 8.777883 
1 1 1    1    7   25 f  231.589   4.6781  181.478   6.8832  179.744   11.804  182.372   8.4728  230.546   7.6240  232.631   5.4234 -2.084702 9.356154 
1 1 1    1    7   26 o  167.848   4.4201   97.791   4.6509   87.246   7.9532  103.271   5.7335  160.604   7.3739  175.091   4.8760 -14.48738 8.840185 
1 1 1    1    7   27 o   74.518   4.7779   18.694   2.3824   19.893   3.5580   17.720   3.2076   76.658   6.9111   72.378   6.5991 4.280693 9.555714 
1 1 1    1    7   28 o  172.992   4.4223   93.421   4.7990  123.606   8.9140   81.102   5.6947  191.004   6.9492  154.980   5.4714 36.02386 8.844670 
1 1 1    1    7   29 o   96.366   4.8573   29.867   2.9749   36.567   5.3204   26.819   3.5882  103.707   7.6391   89.026   6.0016 14.68122 9.714659 
1 1 1    1    7   30 o   22.332   6.8464  -0.0730   1.4193   0.7043   3.5716  -0.2187   1.5467   27.732   11.556   16.933   7.3451 10.79821 13.69284 
1 1 1    1    7   31 o  116.558   4.6919   43.392   3.4670   54.401   6.2544   38.508   4.1655  126.460   7.3644  106.656   5.8156 19.80453 9.383818 
1 1 1    1    7   32 o   26.561   7.3920   1.1264   1.8825   0.3174   2.3347   2.6301   3.1828   22.187   9.3019   30.936   11.491 -8.749411 14.78392 
1 1 1    1    7   33 o  184.767   5.2029  116.356   6.4495  109.701   9.0661  123.174   9.1768  179.355   7.5268  190.179   7.1852 -10.82475 10.40577 
1 1 1    1    7   34 o  100.820   4.1178   34.453   2.7872   33.447   3.8872   35.518   3.9985   99.305   5.8287  102.335   5.8181 -3.029541 8.235523 
1 1 1    1    7   35 o   89.356   6.5151   27.711   3.8710   32.783   5.5690   22.970   5.3844   97.485   8.5065   81.228   9.8704 16.25674 13.03017 
1 1 1    1    7   36 o   40.960   8.1058   5.0940   1.9337   4.3259   2.1463   8.4043   4.4559   34.598   9.1114   47.323   13.409 -12.72549 16.21156 
1 1 1    1    7   37 o   94.603   4.4091   30.848   2.7852   27.234   3.9501   34.422   3.9277   88.941   6.6133  100.266   5.8330 -11.32515 8.818126 
1 1 1    1    8    0 o  168.284   2.7249   95.322   3.0759   96.057   4.3505   94.586   4.3494  168.935   3.8391  167.632   3.8681 -0.000000 0.000000 
1 1 1    1    8    1 o   75.784   1.6657   19.297   0.8477   19.126   1.1976   19.468   1.2001   75.447   2.3637   76.120   2.3476 -0.6727829 3.331366 
1 1 1    1    8    2 o   90.785   1.9570   27.691   1.1930   28.158   1.7056   27.244   1.6692   91.534   2.7747   90.036   2.7606 1.497765 3.914061 
1 1 1    1    8    3 o  205.783   3.0061  142.465   4.1536  138.552   5.8495  146.444   5.8989  202.930   4.2922  208.637   4.2100 -5.707687 6.012255 
1 1 1    1    8    4 o  199.158   2.9877  133.418   3.9956  134.125   5.6212  132.695   5.6806  199.694   4.1915  198.622   4.2587 1.072586 5.975368 
1 1 1    1    8    5 o  257.406   3.4101  222.944   5.8948  223.630   8.3179  222.252   8.3552  257.806   4.8043  257.006   4.8409 0.7995911 6.820197 
1 1 1    1    8    6 f  193.121   2.9993  125.446   3.8896  127.075   5.4951  123.811   5.5065  194.380   4.2095  191.862   4.2736 2.517319 5.998629 
1 1 1    1    8    7 o  314.353   3.8896  332.604   8.2112  330.708   11.599  334.509   11.626  313.453   5.5099  315.252   5.4915 -1.798340 7.779160 
1 1 1    1    8    8 f   82.472   3.6951   22.848   2.0454   21.984   2.8389   23.780   2.9496   80.853   5.2283   84.092   5.2229 -3.238121 7.390160 
1 1 1    1    8    9 o  388.967   8.9954  510.565   23.498  510.565   23.498   0.0000   0.0000  388.967   8.9954  ?   ?       ?      ? 
1 1 1    1    8   10 o  298.798   5.4661  300.878   10.964  291.449   15.539  310.224   15.471  294.118   7.8669  303.478   7.5909 -9.360596 10.93211 
1 1 1    1    8   11 o  364.538   4.3727  447.259   10.689  416.492   15.044  478.624   15.189  351.851   6.3666  377.224   5.9958 -25.37326 8.745451 
1 1 1    1    8   12 o  186.447   3.1531  116.829   3.9472  119.176   5.5685  114.460   5.5960  188.331   4.4028  184.563   4.5148 3.767395 6.306167 
1 1 1    1    8   13 o  170.618   3.8458   97.374   4.1547   99.211   7.2282   96.468   5.0772  171.790   6.2652  169.447   4.4617 2.343414 7.691532 
1 1 1    1    8   14 o  282.139   5.0059  267.294   9.2668  196.135   12.631  350.236   13.637  241.487   7.7886  322.790   6.2908 -81.30246 10.01184 
1 1 1    1    8   15 o  216.352   4.3430  157.060   5.9129  158.204   10.383  156.510   7.1931  216.891   7.1285  215.813   4.9631 1.078110 8.686042 
1 1 1    1    8   16 o  319.635   4.9426  330.212   10.026  384.426   17.849  305.220   12.119  337.976   7.8641  301.295   5.9894 36.68164 9.885162 
1 1 1    1    8   17 o  143.969   4.3095   69.744   3.8613   69.566   6.9059   69.825   4.6574  143.797   7.1511  144.141   4.8114 -0.3433380 8.619048 
1 1 1    1    8   18 o  523.110   8.3025  925.216   29.155  961.451   41.487  889.858   40.982  533.277   11.584  512.943   11.897 20.33423 16.60502 
1 1 1    1    8   19 o  132.742   4.1974   58.482   3.4976   61.482   6.2336   57.104   4.2255  135.153   6.8679  130.331   4.8276 4.821701 8.394855 
1 1 1    1    8   20 o  308.222   4.8123  321.166   8.4994  318.039   17.322  322.158   9.7544  306.953   8.4028  309.491   4.6931 -2.537811 9.624578 
1 1 1    1    8   21 o  398.234   9.4678  536.079   25.321   0.0000   0.0000  536.079   25.321  ?   ?   398.234   9.4678      ?      ? 
1 1 1    1    8   22 o  203.110   4.9696  139.508   6.7609  134.068   9.8019  144.444   9.3377  199.282   7.3240  206.938   6.7191 -7.655121 9.939135 
1 1 1    1    8   23 o  146.925   3.9603   73.009   3.3481   72.246   6.7804   73.255   3.8503  146.277   6.9022  147.573   3.8851 -1.296051 7.920508 
1 1 1    1    8   24 o  204.152   4.2565  143.637   4.9658  134.805   10.017  146.515   5.7177  199.644   7.4715  208.661   4.0803 -9.016861 8.513047 
1 1 1    1    8   25 o   67.315   5.2449   15.184   2.2853   15.872   3.8114   14.798   2.8555   68.431   8.2934   66.198   6.4230 2.232979 10.48977 
1 1 1    1    8   26 o   84.516   4.6458   23.972   2.4968   24.629   4.3128   23.641   3.0622   85.300   7.5286   83.732   5.4457 1.567635 9.291673 
1 1 1    1    8   27 o   92.427   5.0760   29.501   2.9076   27.405   5.1364   30.489   3.5272   89.806   8.5165   95.049   5.5257 -5.243759 10.15202 
1 1 1    1    8   28 o  116.440   4.6684   45.543   3.4521   47.120   5.9873   44.757   4.2250  117.777   7.5697  115.103   5.4658 2.674500 9.336713 
1 1 1    1    8   29 o  131.369   4.8221   57.461   3.8724   61.061   7.2504   56.025   4.5804  133.945   8.0602  128.793   5.2956 5.151932 9.644170 
1 1 1    1    8   30 o   44.425   7.0175   6.9018   2.0290   8.2181   3.1169   5.9340   2.6728   48.069   9.9819   40.782   9.8662 7.287041 14.03493 
1 1 1    1    8   31 o  124.022   4.8222   53.088   3.7090   50.005   6.5662   54.533   4.4947  121.048   8.0773  126.997   5.2700 -5.949272 9.644477 
1 1 1    1    8   32 o   93.807   7.7988   30.014   4.9131   0.0000   0.0000   30.014   4.9131  ?   ?    93.807   7.7988      ?      ? 
1 1 1    1    8   33 o   29.371   6.4672   2.8498   1.3208   2.7011   1.5689   3.2117   2.4473   27.766   7.9861   30.976   10.175 -3.209570 12.93448 
1 1 1    1    8   34 o  118.683   3.8684   47.790   3.0807   48.411   4.4603   47.223   4.2602  119.398   5.5625  117.968   5.3774 1.430367 7.736809 
1 1 1    1    8   35 o  120.424   5.0589   50.614   3.7313   47.497   6.7341   51.995   4.4822  117.158   8.5588  123.689   5.3960 -6.530441 10.11779 
1 1 1    1    8   36 o   54.824   7.3393   12.320   2.3736   14.711   2.8828   7.2885   4.1823   65.477   6.5560   44.170   13.133 21.30636 14.67862 
1 1 1    1    9    0 o  249.710   3.2921  209.797   5.5165  208.927   7.8007  210.667   7.8022  249.190   4.6650  250.229   4.6465 -0.000000 0.000000 
1 1 1    1    9    1 o  227.879   2.2110  174.520   3.3836  174.258   4.7785  174.784   4.7919  227.708   3.1248  228.051   3.1289 -0.3432159 4.422001 
1 1 1    1    9    2 o   55.844   2.0662   10.469   0.7742   10.732   1.1234   10.230   1.0685   56.512   2.9600   55.176   2.8836 1.335037 4.132347 
1 1 1    1    9    3 f   51.302   2.0879   8.8067   0.7176   9.6717   1.0521   8.0539   0.9814   53.648   2.9201   48.955   2.9850 4.692905 4.175775 
1 1 1    1    9    4 o  147.545   2.7165   73.181   2.6915   72.635   3.7799   73.742   3.8335  146.988   3.8292  148.102   3.8542 -1.114487 5.433018 
1 1 1    1    9    5 o  305.967   3.7977  314.967   7.8026  319.175   11.003  310.710   11.067  308.029   5.3188  303.906   5.4223 4.123077 7.595454 
1 1 1    1    9    6 o  133.675   2.7185   60.068   2.4396   61.754   3.4424   58.367   3.4578  135.562   3.7812  131.789   3.9069 3.773468 5.436996 
1 1 1    1    9    7 o  202.391   3.1068  137.708   4.2227  137.298   5.9675  138.118   5.9761  202.090   4.3970  202.693   4.3902 -0.6032410 6.213504 
1 1 1    1    9    8 o  376.424   6.2369  477.954   15.766  471.459   22.201  484.561   22.393  373.840   8.8429  379.008   8.7976 -5.167755 12.47376 
1 1 1    1    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   10 o   75.382   4.4599   19.138   2.2538   19.611   3.1203   18.622   3.2590   76.362   6.0845   74.402   6.5224 1.959831 8.919768 
1 1 1    1    9   11 o  134.546   2.9848   60.847   2.6957   62.047   3.7792   59.605   3.8463  135.898   4.1408  133.195   4.2999 2.703934 5.969586 
1 1 1    1    9   12 o  539.808   5.9072  980.651   21.404  1018.45   30.304  943.022   30.234  550.210   8.2013  529.405   8.5040 20.80499 11.81433 
1 1 1    1    9   13 o  448.031   6.2034  671.662   17.637  663.920   21.591  687.187   30.575  444.329   7.2356  451.732   10.078 -7.403656 12.40675 
1 1 1    1    9   14 o  279.849   3.8012  263.172   7.1435  259.722   10.051  266.693   10.155  277.996   5.3835  281.702   5.3678 -3.706451 7.602306 
1 1 1    1    9   15 o  557.417   7.5576  1051.18   26.564  1037.52   46.209  1057.92   32.465  554.297   12.413  560.536   8.6242 -6.238770 15.11524 
1 1 1    1    9   16 o  467.359   6.5420  733.464   19.332  742.593   33.669  728.973   23.612  469.275   10.683  465.442   7.5539 3.833008 13.08409 
1 1 1    1    9   17 o  188.877   4.2750  118.403   5.0756  124.554   9.0236  115.556   6.1388  192.360   6.9851  185.395   4.9306 6.964493 8.550002 
1 1 1    1    9   18 o  315.105   5.3195  338.007   10.710  322.126   17.972  346.751   13.336  309.162   8.6561  321.049   6.1853 -11.88678 10.63891 
1 1 1    1    9   19 o  243.767   4.5905  198.617   7.0262  204.307   12.452  195.960   8.5106  246.188   7.5313  241.347   5.2508 4.841003 9.181074 
1 1 1    1    9   20 o  367.862   6.4646  455.831   15.970   0.0000   0.0000  455.831   15.970  ?   ?   367.862   6.4646      ?      ? 
1 1 1    1    9   21 o  109.050   6.3019   40.069   4.6152   0.0000   0.0000   40.069   4.6152  ?   ?   109.050   6.3019      ?      ? 
1 1 1    1    9   22 o  317.809   5.4750  344.885   9.3207  335.930   20.749  347.149   10.433  314.525   9.8232  321.094   4.8380 -6.569702 10.94992 
1 1 1    1    9   23 o   57.792   5.7959   11.579   1.7650   11.305   3.8343   11.653   1.9882   56.770   10.442   58.815   5.0337 -2.045097 11.59184 
1 1 1    1    9   24 o  131.919   3.9667   59.047   3.0062   57.927   6.0887   59.408   3.4570  130.951   6.9234  132.887   3.8736 -1.935898 7.933412 
1 1 1    1    9   25 o   23.526   6.6371   0.3866   1.7658  -2.4859   2.7891   2.3082   2.2812   19.234   8.9416   27.817   9.8110 -8.583038 13.27427 
1 1 1    1    9   26 o  242.538   6.0086  198.772   9.7870   0.0000   0.0000  198.772   9.7870  ?   ?   242.538   6.0086      ?      ? 
1 1 1    1    9   27 o  164.561   4.1265   85.819   3.8507  102.399   8.3156   81.293   4.3446  173.785   7.1251  155.337   4.1647 18.44769 8.252978 
1 1 1    1    9   28 o  167.831   4.4497   92.501   4.5922  102.595   8.5941   88.467   5.4328  173.783   7.3638  161.880   4.9973 11.90234 8.899359 
1 1 1    1    9   29 o   32.974   8.1040   3.4715   2.1175   2.4678   3.8973   3.8920   2.5223   32.410   12.555   33.538   10.251 -1.127659 16.20804 
1 1 1    1    9   30 o  132.166   5.3630   58.689   4.0273   60.927   8.3902   58.020   4.5907  133.309   9.3717  131.023   5.2172 2.286560 10.72602 
1 1 1    1    9   31 f  140.947   5.2754   67.172   4.9934   0.0000   0.0000   67.172   4.9934  ?   ?   140.947   5.2754      ?      ? 
1 1 1    1    9   32 o   30.834   11.488   2.6040   3.1860   0.0000   0.0000   2.6040   3.1860  ?   ?    30.834   11.488      ?      ? 
1 1 1    1    9   33 o   41.061   6.6714   6.0676   1.8100   7.0862   2.5365   5.0109   2.5834   44.698   8.7634   37.424   10.062 7.273121 13.34285 
1 1 1    1    9   34 o   75.733   3.9689   19.501   2.0162   20.634   2.8559   18.375   2.8466   77.953   5.4554   73.513   5.7660 4.439232 7.937737 
1 1 1    1    9   35 o   33.777   8.3329   3.5099   2.1441   4.5529   4.0444   3.1022   2.5286   37.032   13.063   30.523   10.349 6.509899 16.66584 
1 1 1    1    9   36 f  121.730   4.8783   48.684   3.7188   44.782   4.4377   57.885   6.8149  114.407   5.7758  129.053   7.8632 -14.64661 9.756527 
1 1 1    1   10    0 o  254.655   3.3479  218.109   5.7211  216.367   8.0803  219.859   8.1013  253.633   4.7476  255.676   4.7218 -0.000000 0.000000 
1 1 1    1   10    1 o   76.887   1.9390   19.823   0.9829   19.676   1.2717   20.041   1.5489   76.536   2.4741   77.237   2.9861 -0.7010269 3.877910 
1 1 1    1   10    2 o  278.351   3.2450  260.681   5.9393  261.568   7.6642  259.347   9.3971  278.976   4.0908  277.726   5.0383 1.250427 6.489913 
1 1 1    1   10    3 f  175.574   2.6279  104.033   3.0255  105.708   3.8969  101.491   4.8005  177.376   3.2714  173.772   4.1135 3.603806 5.255754 
1 1 1    1   10    4 o   39.982   3.2283   5.3977   0.8621   5.6475   1.1769   5.1085   1.2664   40.987   4.2756   38.976   4.8381 2.011002 6.456610 
1 1 1    1   10    5 o  383.620   4.4474  495.380   11.458  490.029   16.160  500.790   16.247  381.534   6.3069  385.706   6.2723 -4.171722 8.894858 
1 1 1    1   10    6 o   82.437   2.6833   22.823   1.4851   22.109   2.0734   23.575   2.1282   81.114   3.8062   83.760   3.7833 -2.645226 5.366666 
1 1 1    1   10    7 o  271.527   5.0264  248.104   9.1647  243.393   12.868  252.953   13.056  268.911   7.1252  274.144   7.0916 -5.233337 10.05284 
1 1 1    1   10    8 o  231.240   4.6693  179.961   7.2484  184.390   10.206  175.453   10.296  234.120   6.4914  228.361   6.7134 5.758591 9.338542 
1 1 1    1   10    9 o  124.749   4.2732   52.353   3.5751   49.041   5.0427   55.701   5.0692  120.775   6.2173  128.723   5.8640 -7.948517 8.546378 
1 1 1    1   10   10 o  458.476   6.4876  717.518   18.678  679.085   32.396  736.656   22.860  448.937   10.745  468.015   7.2732 -19.07724 12.97512 
1 1 1    1   10   11 f  150.627   3.0552   76.224   3.0905   76.818   4.3665   75.627   4.3746  151.215   4.2998  150.038   4.3416 1.177231 6.110471 
1 1 1    1   10   12 o  165.954   3.1381   92.539   3.4973   93.586   4.9511   91.496   4.9406  166.891   4.4175  165.016   4.4582 1.874481 6.276168 
1 1 1    1   10   13 o  363.408   4.4111  443.933   10.765  441.198   15.197  446.689   15.252  362.284   6.2463  364.532   6.2302 -2.248291 8.822274 
1 1 1    1   10   14 o  291.040   3.8969  284.732   7.6148  276.318   10.716  293.316   10.823  286.693   5.5656  295.387   5.4558 -8.693207 7.793737 
1 1 1    1   10   15 o  615.613   8.2507  1292.73   32.059  1239.05   55.226  1320.02   39.372  605.298   13.586  625.927   9.3663 -20.62921 16.50141 
1 1 1    1   10   16 o  294.905   4.8930  291.570   9.1314  296.228   15.891  289.274   11.157  296.538   7.9796  293.271   5.6650 3.267090 9.786039 
1 1 1    1   10   17 o  230.238   4.4999  178.402   6.5399  178.203   11.391  178.500   7.9877  230.064   7.3723  230.412   5.1621 -0.3479462 8.999885 
1 1 1    1   10   18 o  361.464   9.0204  441.112   21.897   0.0000   0.0000  441.112   21.897  ?   ?   361.464   9.0204      ?      ? 
1 1 1    1   10   19 o   27.380   7.5314   1.6447   1.9614  -1.2750   3.9255   2.6162   2.2643   25.864   11.445   28.897   9.7933 -3.032408 15.06284 
1 1 1    1   10   20 o  350.752   8.9656  415.828   21.119   0.0000   0.0000  415.828   21.119  ?   ?   350.752   8.9656      ?      ? 
1 1 1    1   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   22 o  206.349   4.4890  139.883   5.9312  156.079   10.278  131.797   7.2625  214.938   7.1204  197.759   5.4684 17.17883 8.977907 
1 1 1    1   10   23 o  153.820   3.7963   77.889   3.4434   83.587   6.8554   75.967   3.9822  157.371   6.4865  150.268   3.9461 7.102722 7.592534 
1 1 1    1   10   24 o   69.416   5.3327   16.699   1.9742   15.652   4.3759   16.966   2.2121   67.853   9.6030   70.979   4.6406 -3.126297 10.66547 
1 1 1    1   10   25 o  144.052   4.4837   70.249   4.0126   69.790   7.1876   70.457   4.8365  143.534   7.4565  144.570   4.9815 -1.035767 8.967462 
1 1 1    1   10   26 o  151.969   4.5024   77.840   4.2456   78.708   7.6550   77.455   5.1023  152.382   7.4803  151.555   5.0130 0.8268585 9.004714 
1 1 1    1   10   27 o   67.675   4.4714   16.254   1.8594   13.530   3.2269   17.608   2.2751   63.100   7.6149   72.250   4.6889 -9.149757 8.942739 
1 1 1    1   10   28 o  112.806   4.3790   40.504   2.7464   47.759   6.0824   38.646   3.0780  118.537   7.6406  107.076   4.2805 11.46164 8.757956 
1 1 1    1   10   29 o  243.630   4.7851  193.187   7.2879  223.831   13.351  180.181   8.6981  256.439   7.7525  230.821   5.6112 25.61765 9.570124 
1 1 1    1   10   30 o  105.426   4.8805   36.449   3.1120   40.823   6.0005   34.839   3.6398  109.352   8.1709  101.499   5.3397 7.853195 9.760979 
1 1 1    1   10   31 o   39.812   11.316   5.6466   3.1685   0.0000   0.0000   5.6466   3.1685  ?   ?    39.812   11.316      ?      ? 
1 1 1    1   10   32 o   74.879   7.7089   19.174   3.8766   0.0000   0.0000   19.174   3.8766  ?   ?    74.879   7.7089      ?      ? 
1 1 1    1   10   33 o   43.046   6.9132   6.6743   1.9514   6.7792   2.8268   6.5788   2.6971   43.345   9.9247   42.748   9.6264 0.5961456 13.82638 
1 1 1    1   10   34 o   32.467   6.8127   3.5246   1.8369   0.4091   2.7361   6.0815   2.4786   23.856   10.039   41.078   9.2121 -17.22141 13.62539 
1 1 1    1   10   35 o  120.899   4.3844   48.904   3.4497   54.517   5.7467   45.743   4.3133  125.972   6.7929  115.827   5.5451 10.14426 8.768757 
1 1 1    1   11    0 o  233.285   3.9858  183.387   5.8502  183.736   7.1359  182.671   10.217  233.727   4.5501  232.843   6.5454 -0.000000 0.000000 
1 1 1    1   11    1 o   69.843   2.1035   16.266   0.9658   15.821   1.2367   16.962   1.5462   68.630   2.6832   71.056   3.2401 -2.425835 4.206934 
1 1 1    1   11    2 o  254.806   4.1936  218.631   6.7090  217.654   11.797  219.099   8.1563  254.309   6.9075  255.303   4.7571 -0.9938354 8.387150 
1 1 1    1   11    3 o   48.197   3.9034   8.2406   1.1451   6.7424   2.0125   8.9579   1.3925   44.763   6.6946   51.631   4.0161 -6.867264 7.806791 
1 1 1    1   11    4 o   77.425   3.3114   19.864   1.6063   20.937   2.8754   19.377   1.9366   78.909   5.4259   75.940   3.7974 2.969719 6.622747 
1 1 1    1   11    5 o  362.920   6.1220  443.725   14.921  439.418   21.084  448.046   21.118  361.151   8.6931  364.689   8.6224 -3.538177 12.24399 
1 1 1    1   11    6 o  250.550   4.9095  210.969   8.2609   0.0000   0.0000  210.969   8.2609  ?   ?   250.550   4.9095      ?      ? 
1 1 1    1   11    7 o  188.999   6.1674  120.084   7.8280   0.0000   0.0000  120.084   7.8280  ?   ?   188.999   6.1674      ?      ? 
1 1 1    1   11    8 o  214.057   4.6070  153.953   6.6227  153.953   6.6227   0.0000   0.0000  214.057   4.6070  ?   ?       ?      ? 
1 1 1    1   11    9 o  600.683   9.1813  1217.36   37.016  1171.15   52.380  1263.47   52.318  589.238   13.237  612.128   12.727 -22.89038 18.36251 
1 1 1    1   11   10 o  252.841   3.5690  214.783   6.0589  208.789   8.5039  220.963   8.6349  249.258   5.0801  256.424   5.0142 -7.166779 7.137961 
1 1 1    1   11   11 o  334.155   4.1760  375.343   9.3675  361.431   13.194  389.483   13.302  327.906   5.9914  340.404   5.8188 -12.49747 8.351954 
1 1 1    1   11   12 o  238.504   3.5201  191.162   5.6378  187.910   7.9514  194.450   7.9949  236.463   5.0071  240.545   4.9491 -4.082443 7.040224 
1 1 1    1   11   13 o  773.779   9.9224  2014.82   48.657  2055.03   84.469  1994.85   59.525  778.637   16.154  768.920   11.527 9.716919 19.84489 
1 1 1    1   11   14 o  409.867   4.8376  565.237   13.316  561.848   18.818  568.636   18.844  408.634   6.8573  411.099   6.8255 -2.464874 9.675256 
1 1 1    1   11   15 o  255.791   3.6960  220.039   6.3475  225.878   8.9813  214.212   8.9722  259.186   5.1598  252.395   5.2933 6.790619 7.392077 
1 1 1    1   11   16 o  418.299   4.9326  589.182   13.847  616.075   19.623  562.510   19.542  427.831   6.8298  408.767   7.1189 19.06348 9.865282 
1 1 1    1   11   17 o  459.435   6.5771  716.008   19.062  704.499   33.098  721.720   23.317  456.175   10.804  462.694   7.5040 -6.518646 13.15418 
1 1 1    1   11   18 o  248.889   4.6534  209.321   7.3017  206.840   12.712  210.542   8.9201  247.643   7.6433  250.135   5.3101 -2.491714 9.306850 
1 1 1    1   11   19 o   92.374   4.7780   28.950   2.7993   28.175   4.7963   29.350   3.4474   91.372   7.8163   93.376   5.4975 -2.003700 9.555958 
1 1 1    1   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   21 o  164.904   5.0366   91.805   5.5758   94.014   8.0174   89.736   7.7596  166.818   7.1564  162.989   7.0891 3.829880 10.07323 
1 1 1    1   11   22 o  149.570   4.4707   75.683   4.1558   74.971   7.4351   76.007   5.0117  148.917   7.4345  150.223   4.9677 -1.306564 8.941480 
1 1 1    1   11   23 o  227.988   4.6997  176.842   6.7004  172.121   11.796  179.090   8.1413  225.470   7.7904  230.507   5.2591 -5.036499 9.399387 
1 1 1    1   11   24 o   82.246   3.9077   21.718   2.0208   25.933   3.6823   19.902   2.4172   87.629   6.2572   76.864   4.6828 10.76487 7.815451 
1 1 1    1   11   25 f   84.687   5.2256   24.468   2.6912   23.894   4.9788   24.705   3.1988   83.818   8.8450   85.557   5.5672 -1.739624 10.45118 
1 1 1    1   11   26 o   33.082   7.9828   3.0331   1.9851   4.9998   3.6916   2.2330   2.3545   38.481   12.490   27.682   9.9454 10.79857 15.96556 
1 1 1    1   11   27 o  177.315   4.2304  103.748   4.2620  111.362   8.9611  101.522   4.8450  181.069   7.3693  173.561   4.1567 7.507690 8.460799 
1 1 1    1   11   28 o  128.822   4.2521   53.170   3.0886   61.946   6.6873   50.791   3.4823  134.924   7.3802  122.719   4.2253 12.20544 8.504128 
1 1 1    1   11   29 f  177.385   4.3635  104.009   4.3007  111.445   9.3243  102.000   4.8470  180.854   7.6771  173.915   4.1500 6.938980 8.726974 
1 1 1    1   11   30 o  103.966   4.9414   36.023   3.1743   38.590   5.8430   34.948   3.7809  106.308   8.1842  101.625   5.5399 4.682556 9.882879 
1 1 1    1   11   31 o   83.396   7.8893   23.761   4.4185   0.0000   0.0000   23.761   4.4185  ?   ?    83.396   7.8893      ?      ? 
1 1 1    1   11   32 o   32.724   8.4009   2.7933   2.3592   4.7444   3.8526   1.6226   2.9842   37.730   12.774   27.718   10.914 10.01163 16.80172 
1 1 1    1   11   33 o   41.440   6.1971   6.7400   1.6928   3.2459   2.6893   9.0331   2.1786   31.397   10.673   51.483   6.3013 -20.08556 12.39410 
1 1 1    1   11   34 o   23.485   6.4919   0.7817   1.6310   2.4959   2.2023  -1.3005   2.4272   27.848   9.6515   19.123   8.6848 8.725273 12.98370 
1 1 1    1   11   35 o   56.033   5.6574   10.779   2.1141   12.361   3.2227   9.5842   2.8011   59.579   8.0544   52.487   7.9468 7.092182 11.31476 
1 1 1    1   12    0 o  728.218   10.721  1789.63   52.376  1808.21   74.084  1771.06   74.058  732.021   15.084  724.414   15.238 -0.000000 0.000000 
1 1 1    1   12    1 o  521.173   5.1364  914.968   17.610  920.488   22.760  906.734   27.798  523.224   6.4772  519.122   7.9735 4.102173 10.27280 
1 1 1    1   12    2 o  178.106   2.8830  106.662   3.4454  102.567   4.9046  110.652   4.8410  174.726   4.1798  181.486   3.9719 -6.760056 5.766019 
1 1 1    1   12    3 o  415.815   4.6880  581.377   13.091  577.866   18.564  584.850   18.462  414.563   6.6680  417.067   6.5914 -2.504150 9.375966 
1 1 1    1   12    4 o  185.897   2.7076  116.525   3.3343  118.857   4.3934  113.357   5.1206  188.106   3.4778  183.688   4.1509 4.417801 5.415261 
1 1 1    1   12    5 o   39.299   5.7581   5.2530   1.4382   4.7792   1.8230   6.0339   2.3405   37.022   7.5869   41.576   8.6637 -4.553417 11.51616 
1 1 1    1   12    6 o  267.896   5.0184  241.219   9.0270  237.030   12.615  245.614   12.923  265.514   7.0747  270.277   7.1195 -4.762909 10.03687 
1 1 1    1   12    7 o  451.427   10.105  686.175   30.636  686.175   30.636   0.0000   0.0000  451.427   10.105  ?   ?       ?      ? 
1 1 1    1   12    8 o  116.782   4.3030   45.863   3.3738   45.030   4.7965   46.680   4.7464  115.729   6.1715  117.835   5.9979 -2.105949 8.605937 
1 1 1    1   12    9 o  488.898   7.7464  805.375   25.432  817.299   36.070  793.585   35.865  492.504   10.905  485.291   11.005 7.212891 15.49288 
1 1 1    1   12   10 o  333.585   5.9565  374.721   13.331  354.735   18.823  394.832   18.882  324.638   8.6338  342.533   8.2082 -17.89600 11.91292 
1 1 1    1   12   11 f  306.280   5.7015  315.835   11.720  302.139   16.531  329.679   16.619  299.587   8.2162  312.973   7.9071 -13.38510 11.40301 
1 1 1    1   12   12 o   26.843   6.9820   1.0990   1.8748   3.7350   2.6633  -1.4900   2.6394   33.535   10.580   20.151   9.1135 13.38394 13.96395 
1 1 1    1   12   13 o  475.888   7.6737  764.919   24.524  761.508   34.737  768.309   34.628  474.820   10.894  476.956   10.811 -2.136627 15.34736 
1 1 1    1   12   14 o  252.085   4.5535  214.289   7.2263  212.449   12.628  215.185   8.8117  251.189   7.4858  252.982   5.1865 -1.792755 9.107020 
1 1 1    1   12   15 o  476.026   8.0752  775.171   25.046  1016.52   36.101  551.192   34.778  548.744   9.7962  403.307   12.840 145.4365 16.15043 
1 1 1    1   12   16 o   70.455   4.0059   16.889   1.8737   19.234   2.6013   14.360   2.7013   75.609   5.1230   65.300   6.1598 10.30842 8.011729 
1 1 1    1   12   17 o  251.261   3.8901  212.484   6.5463  212.273   9.6172  212.666   8.9359  251.124   5.7025  251.398   5.2928 -0.2749481 7.780265 
1 1 1    1   12   18 o  322.260   5.2063  348.500   10.614  355.856   18.501  344.891   12.959  324.535   8.4886  319.985   6.0304 4.549438 10.41262 
1 1 1    1   12   19 o   98.149   6.7001   32.515   4.4163   0.0000   0.0000   32.515   4.4163  ?   ?    98.149   6.7001      ?      ? 
1 1 1    1   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   21 o  231.178   5.2751  180.639   8.1885  183.305   11.705  178.084   11.460  232.843   7.4852  229.514   7.4348 3.329453 10.55012 
1 1 1    1   12   22 o  151.999   4.2267   75.932   4.0113   83.441   7.2909   72.672   4.8037  157.123   6.9095  146.874   4.8701 10.24930 8.453317 
1 1 1    1   12   23 o   97.220   4.7770   30.791   2.7830   34.517   5.4528   29.478   3.2363  100.922   8.0453   93.518   5.1530 7.403954 9.554036 
1 1 1    1   12   24 o   89.466   4.8589   25.135   2.6505   31.829   5.1647   22.742   3.0882   96.851   7.9405   82.081   5.6023 14.77002 9.717891 
1 1 1    1   12   25 o  179.854   5.3289  110.578   4.6156  108.802   11.769  110.901   5.0176  178.283   9.8300  181.425   4.1182 -3.142197 10.65779 
1 1 1    1   12   26 o  110.826   4.5922   40.100   3.1835   45.789   5.8097   37.658   3.8057  116.080   7.4525  105.573   5.3677 10.50763 9.184335 
1 1 1    1   12   27 o  168.233   4.2316   90.470   3.9884  105.876   8.7233   86.398   4.4845  176.401   7.3636  160.065   4.1718 16.33568 8.463223 
1 1 1    1   12   28 o  174.631   4.2189   97.551   4.1602  114.069   8.9970   93.059   4.6919  183.140   7.3151  166.122   4.2056 17.01784 8.437842 
1 1 1    1   12   29 f   35.215   6.5570   4.4448   1.5364   4.0700   2.5731   4.6525   1.9152   34.194   10.332   36.236   8.0766 -2.041893 13.11410 
1 1 1    1   12   30 o  193.933   5.2574  127.228   6.8473   0.0000   0.0000  127.228   6.8473  ?   ?   193.933   5.2574      ?      ? 
1 1 1    1   12   31 o   70.027   8.6127   16.848   4.0504   0.0000   0.0000   16.848   4.0504  ?   ?    70.027   8.6127      ?      ? 
1 1 1    1   12   32 o   67.377   5.8693   14.181   2.2079   18.445   4.9477   13.120   2.4672   72.669   10.138   62.085   5.9173 10.58417 11.73864 
1 1 1    1   12   33 o   98.074   5.1057   30.945   3.1138   38.653   5.8343   27.876   3.6821  105.753   8.2149   90.395   6.0654 15.35822 10.21141 
1 1 1    1   12   34 o   60.999   5.3167   12.677   2.1621   14.748   3.2941   11.109   2.8657   65.314   7.5100   56.684   7.5279 8.629936 10.63343 
1 1 1    1   13    0 o  204.198   3.0887  140.255   4.2304  137.022   5.9797  143.495   5.9858  201.835   4.4163  206.561   4.3193 -0.000000 0.000000 
1 1 1    1   13    1 o  310.605   2.7140  324.081   5.6612  325.368   7.9986  322.789   8.0138  311.223   3.8269  309.987   3.8495 1.236450 5.428064 
1 1 1    1   13    2 f  316.283   3.1816  336.103   6.7576  334.614   9.5922  337.571   9.5215  315.586   4.5259  316.980   4.4728 -1.393555 6.363167 
1 1 1    1   13    3 o  422.038   3.8992  598.678   11.051  592.039   15.658  605.268   15.598  419.703   5.5551  424.372   5.4732 -4.668701 7.798381 
1 1 1    1   13    4 f  409.106   3.8180  562.533   10.490  564.576   14.866  560.507   14.804  409.846   5.4010  408.366   5.3980 1.479675 7.636080 
1 1 1    1   13    5 o  128.341   2.7629   55.319   2.3806   56.001   3.4168   54.676   3.3188  129.109   3.9406  127.573   3.8737 1.536095 5.525787 
1 1 1    1   13    6 o  297.509   5.3527  297.589   10.692  292.815   14.928  302.619   15.322  295.062   7.5334  299.956   7.6063 -4.894226 10.70547 
1 1 1    1   13    7 o  339.536   5.8917  387.882   13.432  386.912   18.792  388.895   19.205  339.108   8.2515  339.963   8.4119 -0.8545837 11.78337 
1 1 1    1   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13    9 o  318.653   5.6678  341.715   12.128  339.462   17.011  344.045   17.295  317.589   7.9757  319.718   8.0551 -2.129364 11.33561 
1 1 1    1   13   10 o  157.261   4.4443   83.183   4.6930   84.741   6.6332   81.622   6.6407  158.738   6.2223  155.784   6.3474 2.953705 8.888521 
1 1 1    1   13   11 o  316.654   5.7221  337.640   12.166  330.441   17.001  345.194   17.416  313.197   8.0830  320.110   8.1015 -6.912811 11.44419 
1 1 1    1   13   12 o  515.030   7.0662  898.445   22.992  905.036   28.158  885.262   39.826  518.315   8.0895  511.746   11.588 6.568817 14.13246 
1 1 1    1   13   13 o  166.137   4.0168   93.059   4.1940   93.475   5.1064   92.199   7.3522  166.757   4.5597  165.517   6.6142 1.239853 8.033626 
1 1 1    1   13   14 o  291.241   3.9466  285.420   7.7187  288.466   10.909  282.367   10.922  292.800   5.5480  289.681   5.6144 3.119110 7.893150 
1 1 1    1   13   15 o  262.633   3.7800  232.106   6.6665  228.162   9.3872  236.120   9.4690  260.380   5.3683  264.886   5.3230 -4.506653 7.559947 
1 1 1    1   13   16 o  307.769   5.8375  319.799   12.061  311.797   17.139  327.648   16.975  303.927   8.3970  311.611   8.1114 -7.683655 11.67495 
1 1 1    1   13   17 o   60.126   5.4944   12.547   2.0239   13.078   2.4396   11.373   3.6249   62.303   5.8306   57.948   9.3145 4.354691 10.98888 
1 1 1    1   13   18 o   95.678   5.4122   30.841   3.4315   30.294   4.4833   31.614   5.3319   94.708   7.0489   96.649   8.2147 -1.941078 10.82444 
1 1 1    1   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   20 o  223.464   7.4231  168.807   11.140  168.807   11.140   0.0000   0.0000  223.464   7.4231  ?   ?       ?      ? 
1 1 1    1   13   21 o  134.015   4.9506   60.640   4.4509   56.873   6.1895   64.675   6.4051  129.696   7.1062  138.335   6.8945 -8.638748 9.901155 
1 1 1    1   13   22 o  179.389   4.9603  108.822   5.9756  107.655   8.4385  109.995   8.4631  178.419   7.0425  180.358   6.9872 -1.938889 9.920592 
1 1 1    1   13   23 o  128.969   4.2609   55.595   3.4884   58.010   6.0687   54.404   4.2631  130.916   6.9026  127.022   4.9975 3.893951 8.521801 
1 1 1    1   13   24 o  149.397   4.2936   75.964   4.0603   74.080   6.9855   76.926   4.9897  147.801   7.0377  150.993   4.9206 -3.191681 8.587285 
1 1 1    1   13   25 o  175.949   4.5666  103.512   4.9893  108.522   9.0605  101.331   5.9772  178.676   7.5508  173.222   5.1381 5.453445 9.133157 
1 1 1    1   13   26 f  157.369   4.6402   86.049   4.5410   78.364   7.9248   89.806   5.5409  151.689   7.7793  163.048   5.0603 -11.35878 9.280306 
1 1 1    1   13   27 f   70.956   5.4473   16.359   2.1031   18.499   4.7480   15.837   2.3457   73.442   9.6265   68.470   5.1014 4.972626 10.89468 
1 1 1    1   13   28 o  127.160   4.2901   51.411   2.9726   60.736   6.7698   49.184   3.3087  133.544   7.5485  120.776   4.0793 12.76775 8.580199 
1 1 1    1   13   29 o   88.299   4.8627   25.380   2.4085   28.599   5.2111   24.505   2.7161   91.424   8.4874   85.175   4.7483 6.248222 9.725324 
1 1 1    1   13   30 o  138.570   6.9422   65.450   6.4604   0.0000   0.0000   65.450   6.4604  ?   ?   138.570   6.9422      ?      ? 
1 1 1    1   13   31 o   50.224   8.0530   9.4200   2.6751   7.1436   4.2635   10.898   3.4356   44.319   13.279   56.129   9.1142 -11.80983 16.10599 
1 1 1    1   13   32 o  128.989   4.9504   58.169   3.8691   54.121   7.0947   59.882   4.6159  125.157   8.4408  132.821   5.1749 -7.664314 9.900860 
1 1 1    1   13   33 o   62.328   7.2606   15.301   2.5640   10.850   4.6405   17.257   3.0762   53.685   13.008   70.972   6.4542 -17.28679 14.52117 
1 1 1    1   14    0 o  364.740   4.2938  447.336   10.511  448.770   14.853  445.898   14.877  365.327   6.0578  364.153   6.0870 -0.000000 0.000000 
1 1 1    1   14    1 o  555.662   4.5785  1041.05   16.888  1058.36   22.355  1018.04   25.775  561.114   5.9324  550.209   6.9755 10.90503 9.157030 
1 1 1    1   14    2 o  296.360   3.0700  295.071   6.1099  298.179   8.6915  292.035   8.5907  297.902   4.3444  294.818   4.3389 3.084839 6.140014 
1 1 1    1   14    3 o  156.128   2.4006   81.952   2.5143   80.139   3.6165   83.647   3.4980  154.454   3.4866  157.801   3.3007 -3.347717 4.801141 
1 1 1    1   14    4 o   96.849   2.8995   31.516   1.8855   32.351   2.6738   30.691   2.6591   98.124   4.0576   95.573   4.1429 2.551010 5.798930 
1 1 1    1   14    5 o  192.160   3.0691  124.100   3.9597  122.909   5.6460  125.252   5.5549  191.251   4.3959  193.069   4.2842 -1.817383 6.138242 
1 1 1    1   14    6 o  472.039   6.4093  745.945   19.196  736.928   23.494  764.054   33.294  467.997   7.4750  476.081   10.413 -8.084320 12.81856 
1 1 1    1   14    7 f  315.690   5.7116  335.680   12.099  319.304   17.098  352.101   17.122  307.956   8.2674  323.425   7.8829 -15.46844 11.42324 
1 1 1    1   14    8 o  263.358   5.2457  233.400   9.2701  246.835   13.252  220.525   12.973  270.789   7.2870  255.928   7.5477 14.86148 10.49136 
1 1 1    1   14    9 o   70.242   3.7799   16.620   1.7773   16.206   2.6022   16.982   2.4333   69.416   5.5821   71.068   5.0982 -1.652336 7.559865 
1 1 1    1   14   10 o  320.628   4.0910  345.757   8.8089  343.810   12.437  347.718   12.479  319.721   5.7921  321.534   5.7791 -1.813477 8.182066 
1 1 1    1   14   11 o  197.539   3.3705  131.182   4.4711  129.445   6.3084  132.936   6.3379  196.224   4.7871  198.854   4.7459 -2.630478 6.740912 
1 1 1    1   14   12 o  241.291   3.6061  195.791   5.8414  188.641   8.2018  203.151   8.3215  236.817   5.1570  245.766   5.0418 -8.948425 7.212135 
1 1 1    1   14   13 o   63.714   4.0211   13.665   1.7159   13.657   2.3412   13.674   2.5220   63.700   5.4727   63.727   5.8930 -0.2641296E-01 8.042291 
1 1 1    1   14   14 o   92.504   4.3127   29.970   2.5523   24.329   4.0546   33.672   3.2847   84.959   7.1062  100.050   4.8886 -15.09032 8.625386 
1 1 1    1   14   15 o  154.605   3.8801   78.384   3.8580   87.567   6.6227   73.667   4.7465  161.235   6.1162  147.976   4.7763 13.25900 7.760225 
1 1 1    1   14   16 o  107.121   4.8190   38.352   3.4495   34.613   4.6149   43.085   5.1927  101.266   6.7859  112.975   6.8441 -11.70929 9.637941 
1 1 1    1   14   17 o   99.809   4.8115   33.841   3.2044   36.456   4.4105   30.916   4.6634  103.956   6.3175   95.662   7.2589 8.294853 9.623023 
1 1 1    1   14   18 o   70.648   5.6563   16.958   2.6687   17.546   3.6276   16.265   3.9400   72.022   7.5001   69.275   8.4689 2.747635 11.31255 
1 1 1    1   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   21 o  220.639   5.2968  164.368   7.8364  176.965   11.417  153.147   10.775  228.622   7.4362  212.655   7.5451 15.96690 10.59364 
1 1 1    1   14   22 o   43.669   6.7937   6.5306   1.9077   5.6030   2.4385   7.9937   3.0626   39.785   9.2945   47.553   9.9112 -7.768452 13.58741 
1 1 1    1   14   23 o   85.506   4.1558   25.131   2.2440   23.477   3.8334   25.993   2.7679   83.224   6.8588   87.789   4.6947 -4.565155 8.311662 
1 1 1    1   14   24 o  133.769   4.6779   58.240   3.7500   66.057   7.3627   55.502   4.3575  139.328   7.8688  128.211   5.0609 11.11719 9.355764 
1 1 1    1   14   25 o  111.156   5.5112   41.708   4.0908   45.534   6.2007   38.759   5.4435  115.591   7.9877  106.720   7.5953 8.871475 11.02231 
1 1 1    1   14   26 o   74.120   6.9056   18.531   3.3924   20.797   5.3432   17.001   4.3910   77.775   10.230   70.465   9.2788 7.309509 13.81114 
1 1 1    1   14   27 o  155.783   4.7535   80.707   4.3624   85.991   8.6731   78.918   5.0473  158.722   8.1367  152.844   4.9172 5.877213 9.507055 
1 1 1    1   14   28 o  115.528   4.8644   40.453   3.3258   56.237   6.9173   35.707   3.7930  128.340   8.0257  102.716   5.4986 25.62412 9.728703 
1 1 1    1   14   29 f   78.748   5.8120   20.457   2.6988   22.944   5.4140   19.635   3.1131   81.456   9.8970   76.039   6.0963 5.416313 11.62393 
1 1 1    1   14   30 o  118.304   6.9187   47.727   5.4969   0.0000   0.0000   47.727   5.4969  ?   ?   118.304   6.9187      ?      ? 
1 1 1    1   14   31 o  153.946   5.3652   82.162   5.4867   72.920   8.0496   90.182   7.4984  145.479   8.2391  162.413   6.8747 -16.93385 10.73048 
1 1 1    1   14   32 o   56.623   7.7144   12.024   2.7367   9.9168   4.4894   13.269   3.4523   51.381   13.000   61.864   8.3094 -10.48305 15.42883 
1 1 1    1   14   33 o  107.194   5.9089   41.647   4.0763   30.897   6.0818   50.415   5.4925   93.436   9.6923  120.953   6.7618 -27.51735 11.81787 
1 1 1    1   15    0 o  153.629   2.9156   79.462   3.0019   79.863   4.1903   79.040   4.3026  154.033   4.0571  153.224   4.1884 -0.000000 0.000000 
1 1 1    1   15    1 o  237.437   2.5584  189.411   4.0398  189.425   5.3527  189.391   6.1577  237.456   3.3566  237.417   3.8620 0.3979492E-01 5.116804 
1 1 1    1   15    2 o  437.979   4.0320  645.115   11.858  635.044   16.800  655.114   16.740  434.566   5.7565  441.392   5.6474 -6.825409 8.064097 
1 1 1    1   15    3 o  309.325   4.6644  320.509   9.2129  317.380   11.359  326.526   15.751  307.223   5.5052  311.427   7.5311 -4.204376 9.328702 
1 1 1    1   15    4 o  395.344   4.5619  525.956   12.110  518.986   17.180  532.840   17.074  392.733   6.5137  397.956   6.3887 -5.223022 9.123774 
1 1 1    1   15    5 o  465.909   6.0148  736.335   16.374  741.321   18.988  721.874   32.335  469.431   6.0232  462.387   10.413 7.044098 12.02956 
1 1 1    1   15    6 o  276.147   3.3170  254.819   6.0483  248.300   7.8204  264.523   9.5410  271.803   4.2843  280.491   5.0650 -8.687256 6.633983 
1 1 1    1   15    7 o  283.255   5.4309  270.311   10.326  261.760   14.655  278.744   14.551  278.788   7.8272  287.722   7.5308 -8.934082 10.86174 
1 1 1    1   15    8 o  371.297   5.4943  462.890   12.900  468.666   22.463  460.048   15.757  372.831   8.9714  369.764   6.3453 3.066223 10.98852 
1 1 1    1   15    9 o  391.264   4.6494  515.369   12.217  518.002   17.302  512.751   17.252  392.262   6.5679  390.266   6.5825 1.995544 9.298708 
1 1 1    1   15   10 o   77.581   3.6302   20.251   1.8811   23.146   2.7063   17.545   2.6166   82.953   4.8578   72.208   5.3959 10.74526 7.260488 
1 1 1    1   15   11 o  409.364   4.8397  564.754   13.305  566.404   18.776  563.091   18.856  409.969   6.8197  408.758   6.8690 1.211517 9.679427 
1 1 1    1   15   12 o  159.836   3.2953   85.976   3.5349   88.980   4.9781   82.921   5.0203  162.660   4.5571  157.012   4.7611 5.647247 6.590535 
1 1 1    1   15   13 o  425.049   4.9933  609.145   14.253  610.900   20.168  607.394   20.147  425.663   7.0550  424.436   7.0682 1.226349 9.986556 
1 1 1    1   15   14 o  324.916   4.2205  355.877   9.2088  357.971   12.987  353.759   13.060  325.885   5.9340  323.948   6.0030 1.937103 8.440929 
1 1 1    1   15   15 o  275.505   3.8961  255.781   7.2082  256.106   10.147  255.448   10.242  275.687   5.4804  275.322   5.5392 0.3647461 7.792166 
1 1 1    1   15   16 o  170.057   3.4046   97.409   3.8763  107.657   5.5462   87.623   5.4198  178.822   4.6183  161.291   5.0036 17.53175 6.809114 
1 1 1    1   15   17 o  214.530   3.5749  155.035   5.1486  160.390   7.3076  149.757   7.2552  218.218   4.9864  210.842   5.1239 7.375610 7.149719 
1 1 1    1   15   18 o   74.261   5.5698   18.763   2.7600   19.656   3.7557   17.715   4.0698   76.232   7.3361   72.290   8.3829 3.941940 11.13964 
1 1 1    1   15   19 o  138.507   7.2561   64.877   6.7494   64.877   6.7494   0.0000   0.0000  138.507   7.2561  ?   ?       ?      ? 
1 1 1    1   15   20 o   82.198   5.0382   23.663   2.5520   20.820   4.4829   25.026   3.1040   78.270   8.5284   86.125   5.3666 -7.854492 10.07641 
1 1 1    1   15   21 o  194.209   4.5622  127.993   5.5353  126.232   9.7949  128.819   6.7094  192.976   7.5580  195.442   5.1118 -2.466324 9.124330 
1 1 1    1   15   22 o   79.611   5.2848   20.882   2.6030   23.176   4.8181   19.937   3.0934   82.447   8.7017   76.775   5.9995 5.672325 10.56952 
1 1 1    1   15   23 o  142.484   5.0461   68.545   4.8285   0.0000   0.0000   68.545   4.8285  ?   ?   142.484   5.0461      ?      ? 
1 1 1    1   15   24 o  107.076   5.0544   38.737   3.6345   0.0000   0.0000   38.737   3.6345  ?   ?   107.076   5.0544      ?      ? 
1 1 1    1   15   25 o   47.278   12.087   8.0480   3.8524   0.0000   0.0000   8.0480   3.8524  ?   ?    47.278   12.087      ?      ? 
1 1 1    1   15   26 o  113.328   7.6486   43.756   5.8212   0.0000   0.0000   43.756   5.8212  ?   ?   113.328   7.6486      ?      ? 
1 1 1    1   15   27 o  115.511   4.8298   45.076   3.7467   0.0000   0.0000   45.076   3.7467  ?   ?   115.511   4.8298      ?      ? 
1 1 1    1   15   28 f  135.695   5.0741   62.307   4.6240   0.0000   0.0000   62.307   4.6240  ?   ?   135.695   5.0741      ?      ? 
1 1 1    1   15   29 o   24.731   9.4011   1.5269   2.1574   0.0000   0.0000   1.5269   2.1574  ?   ?    24.731   9.4011      ?      ? 
1 1 1    1   15   30 o  209.579   7.3578  150.507   10.356   0.0000   0.0000  150.507   10.356  ?   ?   209.579   7.3578      ?      ? 
1 1 1    1   15   31 o   65.458   6.1240   13.879   2.4142   17.233   4.7764   12.729   2.7979   69.998   10.161   60.917   6.8391 9.080662 12.24797 
1 1 1    1   15   32 o   75.420   5.7216   18.779   2.6271   22.281   5.0583   17.486   3.0743   79.492   9.4752   71.348   6.4161 8.144386 11.44317 
1 1 1    1   16    0 o  260.354   3.5486  228.013   6.1991  230.449   8.7627  225.573   8.7710  261.750   4.9890  258.958   5.0478 -0.000000 0.000000 
1 1 1    1   16    1 o  338.642   3.7731  387.393   8.3882  376.969   13.256  394.354   10.833  334.773   5.8963  342.512   4.7095 -7.738708 7.546217 
1 1 1    1   16    2 o  268.180   3.5500  241.838   6.3924  239.427   9.0968  244.189   8.9847  266.855   5.0760  269.504   4.9642 -2.648621 7.099911 
1 1 1    1   16    3 o  210.428   3.1992  148.861   4.5202  147.680   6.4367  150.011   6.3492  209.601   4.5728  211.254   4.4753 -1.652573 6.398325 
1 1 1    1   16    4 f  265.324   3.5577  236.647   6.3384  241.533   9.0471  231.937   8.8828  268.013   5.0264  262.635   5.0362 5.378571 7.115358 
1 1 1    1   16    5 o  369.251   3.5888  458.616   8.8980  449.893   12.607  467.275   12.561  365.745   5.1325  372.757   5.0177 -7.011658 7.177689 
1 1 1    1   16    6 o   57.633   4.0247   10.868   1.5341   13.072   2.4422   9.4319   1.9716   62.322   5.8350   52.944   5.5450 9.378357 8.049442 
1 1 1    1   16    7 o  348.958   5.3187  414.273   11.633  400.468   20.359  420.965   14.175  344.325   8.8045  353.590   5.9696 -9.265045 10.63744 
1 1 1    1   16    8 o  212.014   3.3924  151.212   4.8299  150.390   6.8604  152.020   6.8009  211.439   4.8314  212.588   4.7636 -1.148331 6.784841 
1 1 1    1   16    9 o  121.907   3.1508   49.945   2.5770   53.131   3.6922   46.919   3.5985  125.699   4.3739  118.116   4.5365 7.582367 6.301628 
1 1 1    1   16   10 o  217.317   3.4511  158.883   5.0360  156.814   7.1421  160.929   7.1021  215.906   4.9257  218.728   4.8349 -2.821747 6.902122 
1 1 1    1   16   11 o  290.444   3.9401  284.090   7.6846  280.186   10.880  287.977   10.856  288.446   5.6163  292.442   5.5275 -3.996033 7.880163 
1 1 1    1   16   12 o  185.789   3.3532  116.191   4.1810  110.480   5.8728  122.060   5.9536  181.151   4.8273  190.426   4.6555 -9.275208 6.706467 
1 1 1    1   16   13 o  194.464   3.4441  127.335   4.4974  129.720   6.3743  124.971   6.3465  196.281   4.8357  192.647   4.9054 3.634415 6.888184 
1 1 1    1   16   14 o  153.235   3.3768   79.016   3.4735   75.767   4.8520   82.431   4.9747  150.003   4.8164  156.467   4.7343 -6.464737 6.753626 
1 1 1    1   16   15 o  106.027   3.3947   37.871   2.4160   38.289   3.3747   37.432   3.4603  106.632   4.7125  105.421   4.8876 1.211052 6.789444 
1 1 1    1   16   16 o  239.801   3.6955  193.788   5.9501  198.976   8.4274  188.631   8.4019  243.012   5.1639  236.590   5.2880 6.421265 7.391088 
1 1 1    1   16   17 o  195.040   4.9726  128.954   6.4942  137.269   9.0643  120.185   9.3089  201.579   6.6957  188.501   7.3535 13.07755 9.945173 
1 1 1    1   16   18 o  105.865   6.8395   37.888   4.8626   37.888   4.8626   0.0000   0.0000  105.865   6.8395  ?   ?       ?      ? 
1 1 1    1   16   19 o   71.473   6.0554   17.263   2.8790   20.859   4.2442   14.198   3.9183   78.376   8.0636   64.570   9.0361 13.80608 12.11084 
1 1 1    1   16   20 o  251.222   3.9572  213.358   6.6656  208.930   9.6437  217.408   9.2235  248.677   5.7745  253.767   5.4122 -5.089844 7.914324 
1 1 1    1   16   21 o  167.984   4.4095   93.776   4.6345  100.303   8.3390   90.859   5.5747  171.907   7.2231  164.061   5.0597 7.845856 8.818966 
1 1 1    1   16   22 o  127.050   4.4856   53.214   3.5878   58.791   6.4243   50.687   4.3251  131.593   7.2695  122.508   5.2570 9.085007 8.971164 
1 1 1    1   16   23 o  235.448   4.7701  186.784   7.0876  192.540   12.434  184.014   8.6262  237.676   7.7899  233.220   5.5076 4.455688 9.540256 
1 1 1    1   16   24 o   93.562   5.1301   29.938   2.9573   29.316   5.3513   30.212   3.5483   92.622   8.6031   94.502   5.5910 -1.879982 10.26024 
1 1 1    1   16   25 o   65.909   6.3972   16.409   2.4740   11.374   4.1060   19.279   3.0998   56.396   11.236   75.421   6.1200 -19.02429 12.79440 
1 1 1    1   16   26 o   83.178   5.3769   24.353   2.7520   21.566   4.8502   25.676   3.3420   79.283   9.1093   87.073   5.7152 -7.789970 10.75374 
1 1 1    1   16   27 o  122.061   4.8179   49.585   3.6534   53.772   6.6768   47.795   4.3648  125.355   7.9312  118.767   5.4724 6.587898 9.635882 
1 1 1    1   16   28 f   40.266   7.2779   5.9644   1.6506   4.6361   4.0784   6.2247   1.8051   37.738   13.131   42.793   6.2810 -5.054665 14.55583 
1 1 1    1   16   29 o  155.331   6.7994   82.432   7.0928   0.0000   0.0000   82.432   7.0928  ?   ?   155.331   6.7994      ?      ? 
1 1 1    1   16   30 o   54.447   5.3635   10.063   1.7764   10.580   3.3379   9.8588   2.0983   55.120   9.0171   53.773   5.8104 1.346291 10.72701 
1 1 1    1   16   31 o   22.545   6.8157   0.4006   1.6925  -2.5028   3.7165   1.1604   1.9011   22.640   10.454   22.450   8.7485 0.1906013 13.63139 
1 1 1    1   17    0 o  142.883   4.0078   68.948   3.8267   68.717   5.2715   69.206   5.5640  142.650   5.5214  143.116   5.8108 -0.000000 0.000000 
1 1 1    1   17    1 f  418.131   4.7790  589.107   13.419  595.448   19.067  582.883   18.890  420.362   6.7539  415.901   6.7632 4.460663 9.558049 
1 1 1    1   17    2 f  503.305   5.5354  854.700   18.708  843.099   26.506  866.217   26.409  499.880   7.8955  506.729   7.7603 -6.848145 11.07072 
1 1 1    1   17    3 o  158.213   2.9315   84.214   3.1112   79.368   4.3913   89.097   4.4084  153.635   4.2561  162.791   4.0324 -9.155975 5.862961 
1 1 1    1   17    4 o   94.291   2.5743   29.975   1.6214   28.900   2.3956   30.884   2.2026   92.721   3.8472   95.861   3.4214 -3.139633 5.148526 
1 1 1    1   17    5 o  188.729   2.8702  118.841   3.5847  114.688   4.6503  124.921   5.6271  184.715   3.7488  192.744   4.3472 -8.029648 5.740360 
1 1 1    1   17    6 o  272.056   3.6791  248.976   6.7207  252.054   9.6101  246.029   9.4024  273.699   5.2283  270.414   5.1775 3.285767 7.358108 
1 1 1    1   17    7 o  261.829   3.3067  229.974   5.6865  233.589   9.0734  227.635   7.2975  263.472   5.1279  260.185   4.1764 3.286499 6.613437 
1 1 1    1   17    8 o  270.791   3.7408  246.843   6.8019  241.311   9.5532  252.531   9.6869  267.711   5.3136  273.871   5.2668 -6.159637 7.481515 
1 1 1    1   17    9 o   70.912   3.6512   16.892   1.7360   17.681   2.5451   16.206   2.3739   72.454   5.2307   69.371   5.0955 3.083313 7.302363 
1 1 1    1   17   10 o  296.479   3.9687  296.232   7.9015  292.087   11.137  300.433   11.212  294.387   5.6334  298.572   5.5916 -4.184387 7.937328 
1 1 1    1   17   11 o   46.333   4.5688   7.1548   1.4129   8.1693   2.1418   6.3732   1.8800   49.204   6.4815   43.461   6.4410 5.742783 9.137624 
1 1 1    1   17   12 o  228.199   3.5888  175.421   5.4997  174.307   7.7323  176.561   7.8239  227.468   5.0617  228.930   5.0890 -1.461761 7.177617 
1 1 1    1   17   13 o   36.137   5.9182   4.5934   1.4153   3.7687   1.9754   5.4632   2.0288   32.785   8.7915   39.490   7.9254 -6.705791 11.83650 
1 1 1    1   17   14 o  152.133   3.3886   77.960   3.4611   78.589   4.8484   77.307   4.9424  152.766   4.7259  151.502   4.8576 1.263931 6.777206 
1 1 1    1   17   15 o  190.693   3.4590  122.506   4.4293  120.494   6.2610  124.522   6.2670  189.120   4.9296  192.265   4.8536 -3.144928 6.918011 
1 1 1    1   17   16 o  190.785   3.4683  122.656   4.4416  127.520   6.2991  117.845   6.2638  194.559   4.8210  187.011   4.9874 7.547760 6.936596 
1 1 1    1   17   17 o   40.581   7.4139   5.8709   2.1290   8.1717   2.9655   3.4237   3.0583   48.146   9.5088   33.017   11.377 15.12971 14.82779 
1 1 1    1   17   18 o  119.923   6.8472   48.669   5.5146   48.669   5.5146   0.0000   0.0000  119.923   6.8472  ?   ?       ?      ? 
1 1 1    1   17   19 o  141.210   4.8433   67.554   4.5894   71.414   6.5698   63.874   6.4137  145.170   6.7388  137.251   6.9583 7.918365 9.686579 
1 1 1    1   17   20 o  110.046   3.6686   40.967   2.7052   37.903   3.8321   44.010   3.8192  105.913   5.3876  114.178   4.9808 -8.265388 7.337233 
1 1 1    1   17   21 o  119.949   3.6365   48.615   2.9249   51.982   4.1545   45.305   4.1187  124.090   4.9852  115.808   5.2957 8.282616 7.273054 
1 1 1    1   17   22 o  133.531   4.5332   59.506   3.7701   62.966   6.8234   57.985   4.5232  136.056   7.4678  131.006   5.1412 5.049423 9.066425 
1 1 1    1   17   23 o   90.866   5.3267   30.194   2.9437   22.586   5.0101   34.206   3.6378   81.165   9.1915  100.567   5.3864 -19.40227 10.65349 
1 1 1    1   17   24 o  159.254   5.3150   86.397   5.6811   85.315   8.1422   87.423   7.9307  158.239   7.6619  160.269   7.3683 -2.030441 10.63001 
1 1 1    1   17   25 o   55.131   7.3265   11.832   2.3870   7.9625   4.2279   13.642   2.8920   46.910   12.981   63.352   6.7974 -16.44167 14.65291 
1 1 1    1   17   26 f  135.180   4.7618   62.245   4.0166   62.180   7.1402   62.274   4.8582  134.777   7.8886  135.582   5.3355 -0.8046875 9.523527 
1 1 1    1   17   27 o  102.196   4.9581   35.645   3.0110   35.610   5.8090   35.658   3.5209  101.780   8.4985  102.611   5.1093 -0.8308411 9.916141 
1 1 1    1   17   28 f   24.825   9.0018   1.7951   1.9347   0.0000   0.0000   1.7951   1.9347  ?   ?    24.825   9.0018      ?      ? 
1 1 1    1   17   29 o   60.950   8.1012   12.849   3.3160   0.0000   0.0000   12.849   3.3160  ?   ?    60.950   8.1012      ?      ? 
1 1 1    1   17   30 o   48.359   7.1947   6.8002   1.9171   12.409   4.3778   5.4694   2.1324   57.800   11.680   38.918   8.4047 18.88211 14.38949 
1 1 1    1   18    0 o  121.605   3.9394   49.990   3.1998   47.754   4.4506   52.384   4.6038  118.769   5.6083  124.442   5.5337 -0.000000 0.000000 
1 1 1    1   18    1 o  217.469   3.9721  160.792   5.4523  154.847   9.4062  163.801   6.6911  214.294   6.5360  220.643   4.5156 -6.349640 7.944175 
1 1 1    1   18    2 o   65.925   3.8295   14.932   1.6376   13.390   2.6064   15.939   2.1051   63.027   6.1577   68.824   4.5545 -5.797184 7.659018 
1 1 1    1   18    3 o   27.925   4.6047   2.7459   0.8532   2.2170   1.2100   3.2691   1.2033   25.240   6.9278   30.611   6.0678 -5.370180 9.209377 
1 1 1    1   18    4 f  185.676   2.5807  115.913   3.2173  117.029   4.6058  114.849   4.4962  186.547   3.6764  184.805   3.6228 1.741776 5.161405 
1 1 1    1   18    5 o  400.186   4.7000  540.537   12.630  537.124   17.958  543.878   17.767  398.919   6.7031  401.453   6.5899 -2.534760 9.399912 
1 1 1    1   18    6 o  266.234   4.6179  240.751   7.6651  234.968   13.582  243.454   9.2851  263.621   7.6716  268.847   5.1426 -5.225952 9.235778 
1 1 1    1   18    7 o   28.268   5.4463   2.6776   1.0239   3.2161   1.7438   2.3943   1.2649   30.350   8.3115   26.186   7.0406 4.163092 10.89268 
1 1 1    1   18    8 o  192.025   3.2281  124.094   4.1621  125.440   5.9583  122.812   5.8165  193.039   4.5960  191.012   4.5343 2.026459 6.456284 
1 1 1    1   18    9 o   40.138   5.2900   5.5772   1.3893   4.7986   1.9720   6.3445   1.9576   36.933   8.1673   43.342   6.7254 -6.409073 10.57999 
1 1 1    1   18   10 o  117.293   3.2354   46.382   2.5450   48.083   3.5525   44.588   3.6476  119.515   4.4261  115.070   4.7201 4.444199 6.470721 
1 1 1    1   18   11 o  174.110   3.2924  102.062   3.8471   97.093   5.4069  107.157   5.4750  169.809   4.7412  178.410   4.5695 -8.600891 6.584831 
1 1 1    1   18   12 o   96.510   3.5489   31.201   2.2934   34.408   3.3909   28.498   3.1135  101.055   4.9965   91.965   5.0412 9.090714 7.097815 
1 1 1    1   18   13 o   73.351   3.9607   18.019   1.9430   20.459   2.8741   15.966   2.6369   77.898   5.4939   68.805   5.7068 9.093239 7.921478 
1 1 1    1   18   14 o  104.184   3.5816   36.410   2.4990   40.346   3.6677   32.999   3.4142  109.421   4.9912   98.946   5.1381 10.47451 7.163229 
1 1 1    1   18   15 o  154.661   3.3818   80.639   3.5124   80.775   4.9890   80.506   4.9458  154.788   4.7994  154.534   4.7656 0.2536316 6.763511 
1 1 1    1   18   16 f  202.042   5.0483  137.367   6.8285  125.529   9.2517  151.532   10.121  192.536   7.1551  211.547   7.1236 -19.01164 10.09662 
1 1 1    1   18   17 o  107.750   4.9700   39.459   3.5814   40.467   4.8854   38.287   5.2655  109.296   6.6559  106.204   7.3825 3.092300 9.939933 
1 1 1    1   18   18 o   66.708   5.8188   15.425   2.5356   19.445   3.5818   11.386   3.5901   75.704   7.0453   57.712   9.2628 17.99165 11.63769 
1 1 1    1   18   19 o   33.040   6.4650   3.8932   1.5087   4.6797   2.0209   2.9029   2.2675   36.351   8.4403   29.729   9.7953 6.622192 12.93006 
1 1 1    1   18   20 o   32.045   6.6428   3.6044   1.5259   3.9321   2.0603   3.2062   2.2710   33.327   8.9959   30.763   9.7765 2.563292 13.28555 
1 1 1    1   18   21 o   72.042   4.3269   17.508   2.0842   19.972   3.0444   15.334   2.8593   76.816   5.9013   67.267   6.3294 9.548874 8.653706 
1 1 1    1   18   22 o   55.638   6.7080   10.517   2.2242   11.518   4.1666   10.118   2.6303   56.734   11.332   54.542   7.1811 2.192036 13.41592 
1 1 1    1   18   23 o  253.989   4.9434  217.039   7.9157  225.912   13.944  212.820   9.6153  257.261   8.0707  250.716   5.7107 6.544968 9.886721 
1 1 1    1   18   24 o  192.719   4.7438  127.678   5.7272  122.163   9.9950  130.374   6.9882  189.146   7.8685  196.293   5.3011 -7.146622 9.487632 
1 1 1    1   18   25 o   71.661   5.8188   17.132   2.5782   18.847   4.7636   16.422   3.0661   73.858   9.6039   69.463   6.5727 4.394577 11.63764 
1 1 1    1   18   26 o   29.233   7.7598   1.8417   1.6906   3.7998   3.9122   1.3921   1.8746   35.208   12.796   23.258   8.7821 11.95010 15.51953 
1 1 1    1   18   27 o  156.647   4.7646   80.936   4.6157   91.428   8.5770   76.659   5.4763  163.063   7.8323  150.231   5.4279 12.83134 9.529247 
1 1 1    1   18   28 o  115.318   8.0416   46.003   6.2278   0.0000   0.0000   46.003   6.2278  ?   ?   115.318   8.0416      ?      ? 
1 1 1    1   18   29 o   53.526   6.7790   9.0422   1.9873   12.724   4.4443   8.1220   2.2219   58.496   11.721   48.556   6.8137 9.940086 13.55797 
1 1 1    1   19    0 o   17.783   7.0781   1.3754   1.2203   1.2748   1.4835   1.5857   2.1457   16.566   9.1476   19.001   10.804 -0.000000 0.000000 
1 1 1    1   19    1 o  232.949   3.3589  182.685   5.2542  184.586   7.4974  180.850   7.3654  234.137   4.7681  231.761   4.7322 2.376358 6.717775 
1 1 1    1   19    2 o   98.393   2.6909   32.497   1.7464   32.929   2.7491   32.205   2.2614   98.924   4.1381   97.862   3.4409 1.061905 5.381770 
1 1 1    1   19    3 o  221.221   3.0603  164.651   4.4403  165.024   7.0904  164.410   5.6954  221.372   4.7693  221.071   3.8362 0.3005219 6.120658 
1 1 1    1   19    4 o  247.815   4.3662  206.834   6.7582  208.324   12.031  206.147   8.1687  248.242   7.2167  247.387   4.9168 0.8554382 8.732471 
1 1 1    1   19    5 o  260.132   4.5459  229.321   7.3700  226.057   13.101  230.833   8.9143  258.510   7.5461  261.754   5.0711 -3.244415 9.091773 
1 1 1    1   19    6 o  121.137   2.7873   49.241   2.2091   49.937   3.5619   48.805   2.8161  121.806   4.3543  120.468   3.4809 1.337334 5.574612 
1 1 1    1   19    7 o  301.698   3.5985  306.039   7.1278  309.305   11.371  303.926   9.1481  302.923   5.5896  300.474   4.5335 2.449646 7.196945 
1 1 1    1   19    8 o  263.803   3.3731  235.388   5.8359  229.533   9.2532  239.256   7.5201  260.980   5.2795  266.627   4.1998 -5.646973 6.746206 
1 1 1    1   19    9 o   64.922   3.2397   14.056   1.3983   15.130   2.1652   13.288   1.8314   67.019   4.8107   62.826   4.3405 4.192368 6.479437 
1 1 1    1   19   10 o  232.571   3.5979  182.249   5.6180  188.059   7.9827  176.547   7.9078  236.253   5.0313  228.890   5.1444 7.362900 7.195797 
1 1 1    1   19   11 o  188.345   3.3846  119.501   4.2808  121.018   6.0548  117.985   6.0533  189.544   4.7566  187.146   4.8164 2.397705 6.769217 
1 1 1    1   19   12 o  226.039   3.6124  172.309   5.4829  174.562   7.7305  170.029   7.7778  227.535   5.0590  224.543   5.1578 2.992310 7.224717 
1 1 1    1   19   13 o  146.615   3.3337   72.471   3.2765   78.286   4.6738   66.852   4.5946  152.417   4.5661  140.814   4.8586 11.60342 6.667427 
1 1 1    1   19   14 o   99.357   3.5427   33.368   2.3569   32.078   3.4267   34.526   3.2468   97.511   5.2328  101.203   4.7772 -3.692184 7.085497 
1 1 1    1   19   15 o  115.774   3.4614   45.161   2.6891   46.832   3.8996   43.646   3.7132  117.809   4.9289  113.739   4.8612 4.070259 6.922785 
1 1 1    1   19   16 o   48.050   7.9504   7.8111   2.4066   6.8336   2.9295   9.8402   4.2208   43.790   10.158   52.311   12.233 -8.521759 15.90075 
1 1 1    1   19   17 o   54.679   10.969   10.637   3.8878   10.637   3.8878   0.0000   0.0000   54.679   10.969  ?   ?       ?      ? 
1 1 1    1   19   18 o  132.572   5.0030   59.787   4.4498   57.576   6.3501   61.921   6.2373  130.118   7.2670  135.026   6.8784 -4.908325 10.00607 
1 1 1    1   19   19 o  131.092   3.5218   58.157   3.0832   65.897   4.3953   50.658   4.3261  139.742   4.6835  122.443   5.2610 17.29843 7.043694 
1 1 1    1   19   20 o  116.001   3.6345   45.141   2.8139   38.647   3.8170   52.871   4.1645  106.904   5.3166  125.097   4.9571 -18.19325 7.269076 
1 1 1    1   19   21 o   91.534   3.8867   28.462   2.3771   31.482   3.3430   25.373   3.3808   96.507   5.1580   86.562   5.8156 9.945786 7.773443 
1 1 1    1   19   22 f   22.759   6.3539   1.0102   1.3751   0.9343   1.6946   1.1565   2.3531   21.113   8.2507   24.405   9.6652 -3.292173 12.70787 
1 1 1    1   19   23 o   79.360   5.8454   20.492   2.7476   23.918   5.5225   19.365   3.1674   83.211   9.8824   75.509   6.2461 7.701881 11.69081 
1 1 1    1   19   24 o  150.355   4.7006   76.305   4.3822   78.475   7.9388   75.354   5.2554  151.514   7.8021  149.197   5.2450 2.316895 9.401242 
1 1 1    1   19   25 o  242.432   4.9515  198.978   7.5580  207.377   13.342  195.009   9.1715  245.392   8.0960  239.472   5.7029 5.919800 9.902918 
1 1 1    1   19   26 o  134.206   4.7554   60.963   4.0194   63.534   7.0919   59.746   4.8786  135.851   7.7733  132.561   5.4801 3.289688 9.510804 
1 1 1    1   19   27 o   49.807   11.904   9.2213   3.9277   0.0000   0.0000   9.2213   3.9277  ?   ?    49.807   11.904      ?      ? 
1 1 1    1   19   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    0 f  162.185   3.0792   88.643   3.3475   89.374   4.6945   87.887   4.7747  162.874   4.2986  161.496   4.4099 -0.000000 0.000000 
1 1 1    1   20    1 o  133.100   3.0094   59.615   2.6882   59.158   3.7282   60.111   3.8797  132.574   4.1874  133.627   4.3233 -1.053085 6.018712 
1 1 1    1   20    2 o  230.555   3.0953  177.816   4.6970  184.592   7.4846  173.414   6.0329  234.100   4.7607  227.010   3.9572 7.090210 6.190639 
1 1 1    1   20    3 o   41.578   3.9561   5.7635   1.0926   6.2634   1.7000   5.4116   1.4261   43.087   5.8750   40.068   5.2997 3.019218 7.912153 
1 1 1    1   20    4 o  186.827   3.9891  117.463   4.6251  118.362   8.3326  117.063   5.5603  187.189   6.6283  186.465   4.4403 0.7244110 7.978150 
1 1 1    1   20    5 f  268.875   4.5866  243.801   7.7312  245.043   13.660  243.216   9.3777  269.107   7.5584  268.643   5.1979 0.4636841 9.173228 
1 1 1    1   20    6 o  117.389   2.8476   46.242   2.1676   46.875   3.5752   45.875   2.7257  117.989   4.5120  116.789   3.4753 1.199692 5.695219 
1 1 1    1   20    7 o  113.756   2.9005   43.066   2.1444   45.461   3.5499   41.689   2.6909  116.189   4.5494  111.324   3.5993 4.864937 5.801044 
1 1 1    1   20    8 o  148.429   2.8513   73.481   2.7762   77.256   4.4794   71.126   3.5375  151.461   4.4038  145.397   3.6229 6.063995 5.702527 
1 1 1    1   20    9 o  236.583   3.2685  188.949   5.0663  187.183   8.0893  190.088   6.4986  235.575   5.1132  237.590   4.0729 -2.014832 6.537044 
1 1 1    1   20   10 o   84.707   3.0117   24.130   1.6802   24.360   2.6549   23.976   2.1702   85.019   4.6498   84.395   3.8290 0.6241455 6.023437 
1 1 1    1   20   11 o  166.307   3.3997   93.248   3.7965   94.642   5.3532   91.838   5.3850  167.564   4.7571  165.050   4.8583 2.513779 6.799462 
1 1 1    1   20   12 o  164.213   3.3479   90.975   3.6845   98.685   5.2558   83.524   5.1668  171.081   4.5745  157.346   4.8896 13.73508 6.695831 
1 1 1    1   20   13 o   71.567   4.0342   17.341   1.9357   18.170   2.7088   16.476   2.7672   73.335   5.5002   69.800   5.9032 3.534676 8.068445 
1 1 1    1   20   14 o  193.144   3.5377  125.928   4.5882  128.758   6.5227  123.156   6.4553  195.298   4.9732  190.990   5.0328 4.308228 7.075460 
1 1 1    1   20   15 o   90.019   4.9053   27.566   2.9466   23.861   4.1434   31.356   4.1912   83.825   7.3603   96.213   6.4865 -12.38821 9.810602 
1 1 1    1   20   16 o   54.060   6.5140   10.258   2.2845   12.017   3.2231   8.4816   3.2384   59.347   8.0869   48.773   10.214 10.57395 13.02796 
1 1 1    1   20   17 f  207.053   5.2625  145.714   7.3031  146.515   10.681  145.010   10.008  207.510   7.6644  206.596   7.2134 0.9139557 10.52503 
1 1 1    1   20   18 o   92.070   4.8186   27.335   2.7407   32.541   5.1587   25.288   3.2350   97.693   7.8630   86.447   5.5722 11.24538 9.637175 
1 1 1    1   20   19 o   92.477   3.8644   29.017   2.3922   30.439   3.3092   27.459   3.4623   94.892   5.1927   90.062   5.7245 4.830322 7.728776 
1 1 1    1   20   20 o  107.762   3.7248   39.255   2.6948   38.609   3.7527   39.942   3.8720  106.853   5.2296  108.670   5.3055 -1.816994 7.449656 
1 1 1    1   20   21 o  216.408   3.8362  158.295   5.5705  149.857   7.7204  167.459   8.0453  210.389   5.4642  222.427   5.3860 -12.03831 7.672441 
1 1 1    1   20   22 o   59.933   4.8289   12.237   1.9434   12.198   2.7257   12.278   2.7716   59.840   6.7826   60.026   6.8753 -0.1851883 9.657813 
1 1 1    1   20   23 o  139.550   4.7717   66.677   4.1088   65.772   7.4265   67.077   4.9324  138.429   7.9885  140.672   5.2211 -2.243271 9.543342 
1 1 1    1   20   24 o  117.162   4.7749   47.299   3.4605   45.798   6.1958   47.979   4.1718  115.400   7.9947  118.924   5.2235 -3.523422 9.549879 
1 1 1    1   20   25 o   50.620   7.3494   9.0041   2.2602   9.6378   4.1864   8.7434   2.6852   50.916   12.366   50.324   7.9453 0.5917778 14.69875 
1 1 1    1   20   26 o   28.552   7.6803   1.3338   2.0049   4.3440   3.5495  -0.0767   2.4297   35.650   12.259   21.454   9.2559 14.19662 15.36059 
1 1 1    1   21    0 o  184.793   3.8128  115.558   4.5162  114.118   7.5621  116.356   5.6305  183.757   6.1433  185.828   4.5178 -0.000000 0.000000 
1 1 1    1   21    1 o   88.195   2.5264   26.199   1.4943   25.624   2.1565   26.730   2.0726   87.257   3.6801   89.133   3.4625 -1.875938 5.052893 
1 1 1    1   21    2 o   64.505   3.0977   14.186   1.2992   13.312   2.0848   14.740   1.6613   62.834   4.9407   66.177   3.7380 -3.342937 6.195399 
1 1 1    1   21    3 o   54.415   5.1449   9.4026   1.5411   11.166   3.4652   8.9678   1.7206   57.262   9.0109   51.568   4.9684 5.694263 10.28988 
1 1 1    1   21    4 o  218.581   4.2590  162.813   5.7859  157.801   10.290  165.131   6.9966  215.832   7.0993  221.331   4.7071 -5.498962 8.518044 
1 1 1    1   21    5 o   61.638   3.4362   12.688   1.3986   13.447   2.2148   12.185   1.8037   63.137   5.2235   60.139   4.4660 2.998684 6.872443 
1 1 1    1   21    6 o  209.050   3.1191  147.772   4.2760  144.571   6.7874  149.878   5.5060  207.091   4.8803  211.009   3.8855 -3.917648 6.238164 
1 1 1    1   21    7 o   31.615   5.3533   3.5133   1.1135   3.5918   1.6994   3.4542   1.4740   31.911   7.9571   31.319   7.1635 0.5924225 10.70660 
1 1 1    1   21    8 o  129.788   2.9392   56.958   2.4959   55.823   3.9889   57.688   3.1997  128.672   4.6161  130.905   3.6397 -2.233017 5.878426 
1 1 1    1   21    9 o  124.394   2.9917   52.242   2.4374   52.582   3.1251   51.714   3.8946  124.962   3.7238  123.825   4.6835 1.137032 5.983450 
1 1 1    1   21   10 o  166.784   2.6878   93.659   3.0097   90.576   4.2209   96.847   4.2926  163.989   3.8327  169.579   3.7693 -5.590134 5.375549 
1 1 1    1   21   11 o  207.286   3.5070  145.029   4.8815  141.941   6.8652  148.187   6.9423  205.049   4.9855  209.523   4.9338 -4.474319 7.014055 
1 1 1    1   21   12 o   78.444   3.8297   20.814   2.0147   20.160   2.8972   21.427   2.8035   77.234   5.5857   79.654   5.2408 -2.420052 7.659369 
1 1 1    1   21   13 o  355.498   4.5328  428.401   10.820  420.528   15.304  436.270   15.301  352.200   6.4701  358.795   6.3500 -6.594452 9.065579 
1 1 1    1   21   14 o  102.901   4.3723   35.470   2.8898   37.286   4.9111   34.508   3.5739  104.764   6.9803  101.039   5.2670 3.725327 8.744531 
1 1 1    1   21   15 o  188.452   4.9756  120.641   6.2955  123.153   8.8747  118.095   8.9320  190.457   6.9385  186.447   7.1334 4.010269 9.951285 
1 1 1    1   21   16 o  129.272   4.3853   58.156   3.5558   61.226   4.3828   52.245   6.0824  134.636   4.8473  123.909   7.3093 10.72674 8.770548 
1 1 1    1   21   17 o   82.268   5.7906   22.951   3.1578   24.061   4.9224   22.174   4.1165   83.852   8.7412   80.683   7.5972 3.168900 11.58128 
1 1 1    1   21   18 o  166.894   3.5470   94.044   3.9724   99.522   5.7079   88.899   5.5318  171.616   4.9525  162.173   5.0792 9.443680 7.094052 
1 1 1    1   21   19 o  168.837   3.6146   96.338   4.0945   90.543   5.7157  102.446   5.8682  163.604   5.2022  174.070   5.0198 -10.46620 7.229193 
1 1 1    1   21   20 o   86.323   3.9775   25.252   2.3049   24.365   3.2127   26.193   3.3088   84.758   5.6441   87.887   5.6060 -3.128487 7.955029 
1 1 1    1   21   21 f   77.682   4.1764   20.490   2.1724   18.512   3.0417   22.550   3.1038   73.820   6.1356   81.544   5.6677 -7.724403 8.352734 
1 1 1    1   21   22 o   83.454   4.2654   23.632   2.3859   21.768   3.2744   25.742   3.4836   79.945   6.0988   86.964   5.9648 -7.018585 8.530738 
1 1 1    1   21   23 o  125.670   4.6891   53.021   3.7000   56.806   6.6090   51.293   4.4654  128.497   7.6586  122.842   5.4128 5.655266 9.378269 
1 1 1    1   21   24 o   57.243   6.8515   12.266   2.3581   9.9890   4.0314   13.450   2.9074   51.907   11.828   62.578   6.9181 -10.67111 13.70305 
1 1 1    1   21   25 o  138.842   4.9848   64.788   4.1753   70.576   8.0184   62.634   4.8906  142.199   8.3965  135.485   5.3750 6.713776 9.969588 
1 1 1    1   22    0 o   47.560   6.8818   8.1336   1.8592   7.2702   2.2700   9.8926   3.2403   44.113   8.5991   51.007   10.747 -0.000000 0.000000 
1 1 1    1   22    1 o  198.305   2.6845  132.443   3.5748  130.213   5.0566  134.672   5.0544  196.631   3.8293  199.980   3.7635 -3.348282 5.369089 
1 1 1    1   22    2 o  140.173   2.8353   66.956   2.6243   71.146   3.4777   61.414   3.9994  145.374   3.5622  134.973   4.4122 10.40121 5.670672 
1 1 1    1   22    3 o   90.977   3.2711   28.116   1.9700   26.606   3.0072   29.251   2.6073   88.785   5.0434   93.169   4.1671 -4.384041 6.542193 
1 1 1    1   22    4 o  208.405   4.0503  147.664   5.4308  149.838   6.7993  143.832   9.0260  210.743   4.8042  206.067   6.5222 4.676132 8.100544 
1 1 1    1   22    5 o  261.663   3.0078  230.737   5.2849  233.511   7.5389  228.057   7.4106  263.207   4.2650  260.120   4.2422 3.087128 6.015501 
1 1 1    1   22    6 o   81.539   2.7989   22.423   1.5311   23.196   2.1440   21.618   2.1872   82.982   3.8472   80.096   4.0662 2.886055 5.597759 
1 1 1    1   22    7 o   50.442   3.6272   8.5055   1.2175   10.307   1.8153   7.0328   1.6415   55.259   4.8915   45.624   5.3573 9.635700 7.254484 
1 1 1    1   22    8 o  303.000   3.2825  309.618   6.6778  319.292   9.5052  300.191   9.3836  307.685   4.6001  298.316   4.6838 9.369110 6.564974 
1 1 1    1   22    9 o   82.927   2.8958   23.191   1.6083   25.416   2.2933   21.037   2.2562   86.856   3.9316   78.998   4.2528 7.857559 5.791700 
1 1 1    1   22   10 o   92.421   2.8537   28.763   1.7690   28.166   2.4312   29.433   2.5787   91.411   3.9604   93.431   4.1098 -2.019791 5.707456 
1 1 1    1   22   11 f  126.427   2.7348   53.854   2.3215   53.557   3.2482   54.164   3.3192  126.074   3.8365  126.780   3.8985 -0.7055817 5.469605 
1 1 1    1   22   12 o   96.590   3.6834   31.235   2.3783   28.316   3.1876   34.900   3.5719   91.549   5.1847  101.631   5.2333 -10.08172 7.366699 
1 1 1    1   22   13 o   57.940   4.4405   11.379   1.7267   10.816   2.4185   11.965   2.4661   56.468   6.3773   59.411   6.1808 -2.942780 8.881030 
1 1 1    1   22   14 o  111.516   5.2612   42.364   3.9256   42.694   5.3397   41.976   5.7909  112.057   7.0955  110.974   7.7701 1.082840 10.52242 
1 1 1    1   22   15 o  123.694   4.9281   51.998   4.0933   51.010   5.7554   53.009   5.8229  122.499   6.9960  124.888   6.9427 -2.388695 9.856170 
1 1 1    1   22   16 o   74.186   6.6647   19.123   3.1222   18.260   5.3553   19.567   3.8428   72.602   10.984   75.770   7.5520 -3.167503 13.32935 
1 1 1    1   22   17 o   47.676   7.4072   6.9930   1.9403   10.415   4.4025   6.1679   2.1616   53.532   12.477   41.821   7.9875 11.71033 14.81447 
1 1 1    1   22   18 o   57.057   4.9912   11.124   1.8968   10.932   2.8572   11.276   2.5364   56.555   7.5229   57.559   6.5617 -1.004425 9.982485 
1 1 1    1   22   19 o  171.658   3.6161   99.773   4.1674   97.714   5.9213  101.795   5.8663  169.881   5.1902  173.435   5.0366 -3.553741 7.232217 
1 1 1    1   22   20 o   43.799   5.8937   6.8083   1.6655   6.9489   2.4629   6.6898   2.2608   44.152   8.6154   43.445   8.0449 0.7067604 11.78748 
1 1 1    1   22   21 o  123.284   3.7263   51.554   3.0762   57.138   4.4324   46.364   4.2729  129.765   5.0861  116.803   5.4472 12.96172 7.452544 
1 1 1    1   22   22 f   51.526   5.4455   9.2944   1.8160   11.189   2.6161   7.5323   2.5230   57.114   6.8205   45.938   8.4908 11.17553 10.89099 
1 1 1    1   22   23 o   43.864   8.0483   6.5004   2.2896   9.5418   4.0587   5.0808   2.7729   50.458   12.128   37.269   10.584 13.18817 16.09651 
1 1 1    1   23    0 o   86.177   4.6280   25.505   2.6056   25.635   3.4218   25.325   4.0198   86.605   5.9477   85.748   7.0922 -0.000000 0.000000 
1 1 1    1   23    1 o   35.012   5.0385   4.3162   1.1436   4.1415   1.6468   4.4789   1.5892   34.273   7.3734   35.751   6.8687 -1.478050 10.07700 
1 1 1    1   23    2 o  142.982   3.1897   68.645   3.0496   72.241   4.5714   65.762   4.0936  146.320   4.6522  139.644   4.3651 6.675339 6.379387 
1 1 1    1   23    3 o   85.522   3.4078   24.644   1.9340   25.007   2.9830   24.382   2.5402   86.029   5.1632   85.015   4.4491 1.014191 6.815681 
1 1 1    1   23    4 o  150.731   2.5492   76.509   2.5797   77.452   3.7016   75.619   3.5970  151.629   3.6351  149.833   3.5747 1.796432 5.098310 
1 1 1    1   23    5 o  207.693   2.7820  145.332   3.8795  148.988   5.5574  141.857   5.4181  210.239   3.9361  205.147   3.9327 5.092407 5.564064 
1 1 1    1   23    6 f  277.371   3.1288  259.640   5.8255  251.763   8.2638  267.422   8.2134  273.164   4.5047  281.578   4.3434 -8.414154 6.257592 
1 1 1    1   23    7 o  161.604   2.6547   87.971   2.8811   88.446   4.0882   87.503   4.0607  162.037   3.7569  161.172   3.7517 0.8656311 5.309362 
1 1 1    1   23    8 o   65.147   3.2231   14.325   1.4083   13.399   1.9809   15.271   2.0024   63.010   4.6813   67.284   4.4315 -4.274647 6.446178 
1 1 1    1   23    9 o   76.649   2.9835   19.813   1.5357   20.047   2.1799   19.583   2.1639   77.098   4.2101   76.199   4.2286 0.8990936 5.967095 
1 1 1    1   23   10 o  198.183   2.8007  132.482   3.7252  127.669   5.2880  137.223   5.2486  194.591   4.0465  201.775   3.8733 -7.184357 5.601448 
1 1 1    1   23   11 o  117.311   2.6876   46.335   2.1159   45.328   2.9267   47.438   3.0624  115.981   3.7575  118.641   3.8436 -2.659225 5.375172 
1 1 1    1   23   12 o   71.830   3.2606   17.431   1.5675   17.586   2.1359   17.251   2.3077   72.193   4.4055   71.468   4.8081 0.7250519 6.521246 
1 1 1    1   23   13 f  117.268   4.8094   46.708   3.7708   46.446   5.0930   47.026   5.6099  116.968   6.4836  117.568   7.1052 -0.5997391 9.618745 
1 1 1    1   23   14 o  108.725   5.2626   40.940   3.7633   44.368   4.9856   36.402   5.7375  114.292   6.4954  103.158   8.2819 11.13431 10.52520 
1 1 1    1   23   15 f  228.960   4.6308  179.111   6.7282  180.775   8.2847  175.886   11.531  231.025   5.3398  226.896   7.5673 4.129135 9.261658 
1 1 1    1   23   16 o  103.318   5.3568   36.200   3.6971   39.024   5.5891   34.002   4.9297  106.824   7.7907   99.812   7.3543 7.011734 10.71360 
1 1 1    1   23   17 o  192.653   3.7122  125.725   4.8014  122.099   6.6951  129.565   6.8894  189.793   5.2527  195.512   5.2470 -5.719086 7.424468 
1 1 1    1   23   18 o  221.791   3.8313  166.911   5.7038  174.492   8.1747  159.718   7.9623  226.717   5.3690  216.864   5.4671 9.853607 7.662613 
1 1 1    1   23   19 o   42.807   5.9363   6.6441   1.6420   5.2847   2.4899   7.6904   2.1844   38.216   9.6884   47.398   6.8623 -9.182568 11.87253 
1 1 1    1   23   20 o  109.554   3.7699   40.687   2.7649   36.408   3.8000   45.501   4.0305  103.416   5.4714  115.691   5.1876 -12.27428 7.539703 
1 1 1    1   23   21 o   29.133   7.0050   2.7696   1.6385   3.3835   2.4476   2.2710   2.2057   31.241   10.171   27.024   9.6347 4.217337 14.00999 
1 1 1    1   24    0 o   16.148   7.1615   0.4703   1.5693   0.2788   2.0019   0.7754   2.5275   14.766   9.3550   17.530   10.846 -0.000000 0.000000 
1 1 1    1   24    1 o  109.253   3.3244   40.367   2.4224   39.729   3.6296   40.879   3.2530  108.437   4.9841  110.069   4.4007 -1.632210 6.648832 
1 1 1    1   24    2 o   71.734   3.9936   17.325   1.8912   17.912   2.9821   16.930   2.4460   72.697   6.1083   70.771   5.1464 1.926178 7.987250 
1 1 1    1   24    3 o   76.350   3.3248   19.994   1.6096   18.707   2.7289   20.681   1.9933   74.361   5.4645   78.338   3.7889 -3.977173 6.649521 
1 1 1    1   24    4 o  115.510   2.5864   44.948   2.0063   45.419   2.8553   44.489   2.8196  116.107   3.6618  114.914   3.6537 1.193275 5.172812 
1 1 1    1   24    5 o   93.462   2.7239   29.476   1.7058   28.844   2.4831   30.041   2.3473   92.498   3.9972   94.425   3.7015 -1.926346 5.447881 
1 1 1    1   24    6 o  281.368   3.5478  265.695   6.5732  258.614   8.4483  276.557   10.464  276.807   4.5446  285.928   5.4493 -9.120544 7.095628 
1 1 1    1   24    7 o   29.247   5.7538   3.0053   1.1706   3.0089   1.6975   3.0020   1.6164   29.290   8.2681   29.204   8.0038 0.8610344E-01 11.50750 
1 1 1    1   24    8 o  180.297   2.7456  109.593   3.3237  107.318   4.7092  111.851   4.6917  178.424   3.9301  182.170   3.8350 -3.746002 5.491148 
1 1 1    1   24    9 o  222.337   2.9000  166.708   4.3299  168.737   6.1533  164.718   6.0940  223.679   4.0963  220.996   4.1060 2.682236 5.799922 
1 1 1    1   24   10 o  123.211   2.7942   51.177   2.3115   49.703   3.2434   52.698   3.2952  121.405   3.9780  125.017   3.9249 -3.611450 5.588301 
1 1 1    1   24   11 o  181.768   2.7949  111.432   3.4115  111.372   4.8499  111.492   4.7996  181.715   3.9742  181.822   3.9307 -0.1067810 5.589718 
1 1 1    1   24   12 o  220.378   2.9459  163.968   4.3594  160.574   6.1549  167.385   6.1753  218.079   4.2026  222.678   4.1294 -4.598648 5.891830 
1 1 1    1   24   13 o  223.538   4.4987  168.049   6.2695  165.057   7.5428  174.734   11.277  220.844   5.0857  226.231   7.4222 -5.387009 8.997419 
1 1 1    1   24   14 o   74.772   5.3250   18.091   2.3806   16.963   2.7553   21.414   4.7287   70.693   5.8036   78.850   8.9299 -8.157349 10.65006 
1 1 1    1   24   15 o  193.337   5.2188  128.291   6.7703  124.018   9.6566  132.421   9.4948  190.067   7.5653  196.608   7.1910 -6.541367 10.43763 
1 1 1    1   24   16 o   54.094   7.7120   10.420   2.8228   4.4805   3.8096   17.650   4.2033   36.727   12.696   71.460   8.7586 -34.73309 15.42397 
1 1 1    1   24   17 o   72.032   4.1938   17.678   2.0280   18.378   2.9043   17.011   2.8330   73.432   5.8892   70.633   5.9725 2.799049 8.387683 
1 1 1    1   24   18 o  126.936   3.6401   54.745   3.0984   59.016   4.4453   50.710   4.3208  131.785   5.0228  122.087   5.2699 9.698700 7.280143 
1 1 1    1   24   19 o   46.933   5.8563   8.0223   1.7462   5.0860   2.4638   10.986   2.4753   37.303   9.7325   56.562   6.5165 -19.25898 11.71266 
1 1 1    1   25    0 f   76.829   7.6448   20.549   3.8548   0.0000   0.0000   20.549   3.8548   76.829   7.6448   76.829   7.6448 -0.000000 0.000000 
1 1 1    1   25    1 o   47.022   5.5465   6.5726   1.5642   10.425   3.1332   5.2937   1.8052   55.199   8.4521   38.845   7.1845 16.35384 11.09307 
1 1 1    1   25    2 o  116.611   3.4246   46.390   2.6478   42.624   3.9770   49.388   3.5485  112.251   5.2757  120.970   4.3679 -8.719627 6.849211 
1 1 1    1   25    3 o   22.353   5.5464   1.5117   1.0397   1.0789   1.5865   1.8375   1.3765   21.154   8.0569   23.553   7.6248 -2.399483 11.09284 
1 1 1    1   25    4 o  128.623   2.5953   55.700   2.2405   58.344   3.2226   53.226   3.1171  131.578   3.6469  125.669   3.6935 5.908623 5.190545 
1 1 1    1   25    5 o  113.158   2.6715   43.091   2.0284   45.349   2.9395   41.039   2.8025  115.983   3.7739  110.333   3.7822 5.650070 5.342927 
1 1 1    1   25    6 o  155.274   2.6800   81.234   2.7931   83.038   4.0319   79.569   3.8730  156.924   3.8258  153.624   3.7540 3.300552 5.359975 
1 1 1    1   25    7 o  242.961   2.9820  199.319   4.8646  198.150   6.9369  200.450   6.8236  242.245   4.2640  243.677   4.1697 -1.431564 5.963910 
1 1 1    1   25    8 o   27.034   5.7277   2.5382   1.1274   2.8368   1.5542   2.2068   1.6377   28.365   7.8780   25.702   8.3165 2.662935 11.45546 
1 1 1    1   25    9 o   74.638   3.5407   18.631   1.7514   17.600   2.2731   20.139   2.7474   72.159   4.6908   77.118   5.3049 -4.958748 7.081348 
1 1 1    1   25   10 o  106.882   2.8470   38.534   2.0429   39.199   2.9351   37.910   2.8452  107.772   4.0553  105.992   3.9972 1.779976 5.694069 
1 1 1    1   25   11 o  224.740   2.9822  170.676   4.5000  173.408   6.4490  168.083   6.2821  226.484   4.2400  222.995   4.1949 3.488495 5.964413 
1 1 1    1   25   12 o   87.001   3.6599   25.680   2.1369   26.952   3.0376   24.433   3.0066   89.151   5.0736   84.850   5.2763 4.301399 7.319875 
1 1 1    1   25   13 f  235.143   4.6507  189.973   6.8476  192.198   8.3330  185.347   12.016  237.996   5.2136  232.289   7.7028 5.706635 9.301349 
1 1 1    1   25   14 o   83.591   4.9208   24.475   2.3284   24.960   2.6726   22.947   4.7430   85.822   4.6371   81.360   8.6807 4.461647 9.841593 
1 1 1    1   25   15 o   81.213   5.7914   23.166   3.0982   20.721   4.7035   25.040   4.1177   77.090   9.0851   85.337   7.1850 -8.247398 11.58290 
1 1 1    1   25   16 f   99.857   4.9535   35.200   3.0617   31.883   5.3668   36.800   3.7279   95.772   8.3442  103.941   5.3405 -8.168610 9.906916 
1 1 1    1   25   17 o   30.194   6.6821   3.0426   1.5473   4.4621   2.3189   1.9035   2.0774   34.974   9.5872   25.415   9.3107 9.559040 13.36425 
1 1 1    1   26    0 o   59.856   9.1200   12.970   3.4135   0.0000   0.0000   12.970   3.4135   59.856   9.1200   59.856   9.1200 -0.000000 0.000000 
1 1 1    1   26    1 o  145.985   3.8998   70.807   3.5837   76.254   6.3831   68.299   4.3306  149.791   6.3453  142.179   4.5354 7.611328 7.799557 
1 1 1    1   26    2 o   75.431   3.0307   19.210   1.5352   19.580   2.1837   18.849   2.1586   76.150   4.2701   74.713   4.3021 1.437088 6.061470 
1 1 1    1   26    3 o   99.479   2.7257   33.410   1.8196   32.193   2.5869   34.601   2.5599   97.674   3.9438  101.284   3.7635 -3.609413 5.451375 
1 1 1    1   26    4 o  157.546   2.6460   83.720   2.7985   84.463   4.0213   83.022   3.8971  158.215   3.7846  156.877   3.6990 1.338806 5.292090 
1 1 1    1   26    5 o  120.839   2.6551   49.299   2.1542   48.626   3.0638   49.957   3.0295  120.015   3.8013  121.662   3.7078 -1.647057 5.310159 
1 1 1    1   26    6 o  148.153   2.6572   74.146   2.6422   72.618   3.7758   75.613   3.6987  146.639   3.8342  149.666   3.6798 -3.026978 5.314332 
1 1 1    1   26    7 o  110.359   2.7176   41.129   2.0140   41.327   2.8440   40.929   2.8527  110.628   3.8279  110.090   3.8584 0.5388336 5.435119 
1 1 1    1   26    8 o   46.449   4.0268   7.3428   1.2516   8.1254   1.7821   6.5811   1.7581   48.921   5.4243   43.978   5.9529 4.943123 8.053584 
1 1 1    1   26    9 f   87.583   2.9552   25.927   1.7367   24.493   2.4319   27.421   2.4811   85.100   4.2552   90.066   4.1019 -4.965851 5.910345 
1 1 1    1   26   10 o   90.333   2.9280   27.594   1.7760   28.108   2.5365   27.099   2.4876   91.158   4.1432   89.508   4.1383 1.649910 5.855953 
1 1 1    1   26   11 o   44.277   5.4624   6.8643   1.5888   6.5084   2.2474   7.2198   2.2463   42.736   8.1276   45.819   7.3003 -3.083080 10.92482 
1 1 1    1   26   12 o  176.088   3.3883  105.276   4.0059  102.433   5.6551  108.139   5.6754  173.679   4.8484  178.497   4.7345 -4.818130 6.776662 
1 1 1    1   26   13 o   73.616   4.6869   18.745   1.9671   18.870   2.2572   18.351   4.0107   74.571   4.5072   72.662   8.2190 1.908859 9.373706 
1 1 1    1   26   14 o   37.502   7.1733   5.3628   1.9746   7.2730   2.5831   2.6773   3.0628   44.840   8.8919   30.163   11.259 14.67630 14.34655 
1 1 1    1   27    0 o   44.652   12.482   8.2484   3.2389   0.0000   0.0000   8.2484   3.2389   44.652   12.482   44.652   12.482 -0.000000 0.000000 
1 1 1    1   27    1 o  103.926   4.8391   36.892   3.3659   41.362   4.8866   32.856   4.6429  109.967   6.6168   97.885   7.0629 12.08192 9.678168 
1 1 1    1   27    2 o  117.364   2.6798   46.541   2.1118   45.521   2.9833   47.566   2.9898  116.067   3.8273  118.660   3.7518 -2.593521 5.359523 
1 1 1    1   27    3 o   58.520   3.4014   11.563   1.3336   12.641   1.9595   10.633   1.8203   61.051   4.7793   55.988   4.8411 5.063820 6.802786 
1 1 1    1   27    4 o  118.271   2.9876   47.557   2.3077   46.405   3.7003   48.290   2.9521  116.979   4.7102  119.562   3.6766 -2.582649 5.975213 
1 1 1    1   27    5 o   49.096   3.8816   8.2709   1.2661   7.6592   1.8906   8.7684   1.7050   47.380   5.9416   50.812   4.9964 -3.432671 7.763181 
1 1 1    1   27    6 o   68.530   3.1335   15.912   1.4418   16.080   2.0640   15.751   2.0150   68.880   4.4621   68.180   4.4007 0.6992645 6.267072 
1 1 1    1   27    7 o   82.110   3.3252   22.570   1.7995   21.357   2.3059   24.461   2.8781   79.393   4.3248   84.828   5.0521 -5.435280 6.650395 
1 1 1    1   27    8 o  132.468   2.7055   59.302   2.4052   62.463   3.4567   56.335   3.3488  135.896   3.7875  129.039   3.8643 6.857544 5.410968 
1 1 1    1   27    9 o   48.118   3.9634   7.8809   1.2663   6.3755   1.7347   9.5980   1.8527   43.158   5.9851   53.078   5.1975 -9.919666 7.926866 
1 1 1    1   27   10 o   53.797   3.7286   9.8732   1.3469   9.6788   1.9029   10.068   1.9068   53.259   5.3201   54.336   5.2255 -1.076942 7.457223 
1 1 1    1   28    0 o  139.297   6.6009   66.398   6.1434   0.0000   0.0000   66.398   6.1434  139.297   6.6009  139.297   6.6009 -0.000000 0.000000 
1 1 1    1   28    1 o   68.585   4.4010   15.243   1.8581   14.011   2.1859   18.450   3.5276   64.123   5.0759   73.048   7.1909 -8.924492 8.801940 
1 1 1    1   28    2 o   33.032   6.5674   3.7659   1.4048   3.5197   1.6540   4.4036   2.6618   31.228   7.8850   34.835   10.505 -3.607304 13.13472 
1 1 1    1   28    3 o   28.797   5.2837   2.9682   1.0432   2.3262   1.4586   3.6406   1.4927   25.733   7.7798   31.861   7.1515 -6.128233 10.56735 
1 1 1    2    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    1 o  405.636   6.4346  554.818   17.500  534.514   24.735  575.167   24.762  398.164   9.2618  413.108   8.9350 -0.000000 0.000000 
1 1 1    2    0    2 o  510.691   7.7984  880.020   26.700  843.146   37.740  916.973   37.780  499.915   11.254  521.468   10.798 -0.000000 0.000000 
1 1 1    2    0    3 o  545.194   8.2544  1002.56   30.189  988.619   42.697  1016.49   42.690  541.383   11.756  549.006   11.590 -0.000000 0.000000 
1 1 1    2    0    4 o  651.724   9.6909  1433.72   42.368  1407.77   59.904  1459.69   59.929  645.784   13.827  657.663   13.582 -0.000000 0.000000 
1 1 1    2    0    5 o  391.064   8.9199  515.020   23.399   0.0000   0.0000  515.020   23.399  391.064   8.9199  391.064   8.9199 -0.000000 0.000000 
1 1 1    2    0    6 o  153.600   5.4451   79.550   5.6008   0.0000   0.0000   79.550   5.6008  153.600   5.4451  153.600   5.4451 -0.000000 0.000000 
1 1 1    2    0    7 f   54.630   3.8017   10.309   1.3611   11.079   1.9479   9.5749   1.9027   56.725   5.2147   52.535   5.5334 -0.000000 0.000000 
1 1 1    2    0    8 o  102.191   3.6893   35.445   2.5052   31.612   3.5361   39.307   3.5495   96.541   5.4948  107.840   4.9246 -0.000000 0.000000 
1 1 1    2    0    9 o  184.919   5.9560  115.277   7.3791  115.277   7.3791   0.0000   0.0000  184.919   5.9560  184.919   5.9560 -0.000000 0.000000 
1 1 1    2    0   10 f   75.544   5.6824   19.517   2.8454   19.517   2.8454   0.0000   0.0000   75.544   5.6824   75.544   5.6824 -0.000000 0.000000 
1 1 1    2    0   11 o   99.472   5.5026   33.576   3.6502   0.0000   0.0000   33.576   3.6502   99.472   5.5026   99.472   5.5026 -0.000000 0.000000 
1 1 1    2    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   13 o  342.965   5.9259  396.426   13.630  402.448   19.335  390.478   19.216  345.564   8.3426  340.366   8.4182 -0.000000 0.000000 
1 1 1    2    0   14 o  312.750   5.6140  329.744   11.768  344.118   16.729  315.663   16.557  319.531   7.8062  305.970   8.0702 -0.000000 0.000000 
1 1 1    2    0   15 o  213.296   4.6699  153.379   6.6735  149.784   9.4320  156.982   9.4435  210.777   6.6784  215.815   6.5292 -0.000000 0.000000 
1 1 1    2    0   16 o  286.321   5.4149  276.070   10.394  282.673   14.798  269.641   14.601  289.711   7.6179  282.930   7.6975 -0.000000 0.000000 
1 1 1    2    0   17 o  565.604   12.319  1077.86   46.742   0.0000   0.0000  1077.86   46.742  565.604   12.319  565.604   12.319 -0.000000 0.000000 
1 1 1    2    0   18 o  492.068   7.8354  816.043   25.859  803.505   36.685  828.425   36.457  488.286   11.201  495.849   10.960 -0.000000 0.000000 
1 1 1    2    0   19 o   99.511   5.0375   33.942   3.3090   30.815   4.7423   36.909   4.6194   94.857   7.5545  104.166   6.6659 -0.000000 0.000000 
1 1 1    2    0   20 o  169.727   6.8201   97.288   7.7453   97.288   7.7453   0.0000   0.0000  169.727   6.8201  169.727   6.8201 -0.000000 0.000000 
1 1 1    2    0   21 o   28.057   9.6467   3.7263   2.3634   1.6121   3.4769   5.5422   3.2224   21.864   13.136   34.249   14.131 -0.000000 0.000000 
1 1 1    2    0   22 o  107.002   7.3248   39.043   5.2069   39.043   5.2069   0.0000   0.0000  107.002   7.3248  107.002   7.3248 -0.000000 0.000000 
1 1 1    2    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   25 o  119.757   7.2900   48.839   5.8133   48.839   5.8133   0.0000   0.0000  119.757   7.2900  119.757   7.2900 -0.000000 0.000000 
1 1 1    2    0   26 o   35.970   15.325   6.2381   3.7672   6.2381   3.7672   0.0000   0.0000   35.970   15.325   35.970   15.325 -0.000000 0.000000 
1 1 1    2    0   27 o  312.671   8.6095  330.671   18.047  330.671   18.047   0.0000   0.0000  312.671   8.6095  312.671   8.6095 -0.000000 0.000000 
1 1 1    2    0   28 o   17.222   11.503  -1.2194   3.6511  -1.2194   3.6511   0.0000   0.0000   17.222   11.503   17.222   11.503 -0.000000 0.000000 
1 1 1    2    0   29 o  296.313   5.9445  296.036   11.819  296.036   11.819   0.0000   0.0000  296.313   5.9445  296.313   5.9445 -0.000000 0.000000 
1 1 1    2    0   30 o   16.266   9.7279   0.9395   1.8893   0.9395   1.8893   0.0000   0.0000   16.266   9.7279   16.266   9.7279 -0.000000 0.000000 
1 1 1    2    0   31 f   85.437   6.4633   25.035   3.6596   25.035   3.6596   0.0000   0.0000   85.437   6.4633   85.437   6.4633 -0.000000 0.000000 
1 1 1    2    0   32 o  240.585   5.6223  195.372   9.0727  195.372   9.0727   0.0000   0.0000  240.585   5.6223  240.585   5.6223 -0.000000 0.000000 
1 1 1    2    0   33 o   53.338   9.1527   10.440   2.9888   10.440   2.9888   0.0000   0.0000   53.338   9.1527   53.338   9.1527 -0.000000 0.000000 
1 1 1    2    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   35 o   40.714   16.894   8.0589   4.5987   8.0589   4.5987   0.0000   0.0000   40.714   16.894   40.714   16.894 -0.000000 0.000000 
1 1 1    2    0   36 o   18.376   11.301   0.9718   2.7049   0.9718   2.7049   0.0000   0.0000   18.376   11.301   18.376   11.301 -0.000000 0.000000 
1 1 1    2    0   37 o   49.004   7.1288   8.6435   2.2013   8.6435   2.2013   0.0000   0.0000   49.004   7.1288   49.004   7.1288 -0.000000 0.000000 
1 1 1    2    0   38 o   63.707   7.7398   14.438   3.1811   14.438   3.1811   0.0000   0.0000   63.707   7.7398   63.707   7.7398 -0.000000 0.000000 
1 1 1    2    1    0 o  274.372   6.8772  253.580   12.654   0.0000   0.0000  253.580   12.654  274.372   6.8772  274.372   6.8772 -0.000000 0.000000 
1 1 1    2    1    1 o  228.400   3.0778  175.374   4.7196  170.244   6.6697  180.519   6.6792  225.051   4.4130  231.749   4.2916 -6.698303 6.155637 
1 1 1    2    1    2 o  232.370   3.1194  181.490   4.8675  184.523   6.8876  178.463   6.8798  234.312   4.3770  230.429   4.4457 3.883209 6.238831 
1 1 1    2    1    3 o  114.686   2.4283   44.195   1.8698   45.362   2.6453   43.030   2.6434  116.200   3.3898  113.172   3.4780 3.028175 4.856668 
1 1 1    2    1    4 o  255.896   3.3308  220.095   5.7230  225.417   8.1007  214.793   8.0863  258.987   4.6575  252.805   4.7629 6.181335 6.661664 
1 1 1    2    1    5 o  385.465   4.4059  499.553   11.405  499.645   16.125  499.461   16.134  385.500   6.2286  385.429   6.2330 0.7141113E-01 8.811712 
1 1 1    2    1    6 o  343.910   4.0669  397.568   9.3882  382.262   13.259  412.957   13.295  337.266   5.8539  350.555   5.6473 -13.28915 8.133871 
1 1 1    2    1    7 o  115.498   2.7245   45.113   2.0964   41.792   3.0954   47.927   2.8495  111.542   4.1322  119.454   3.5520 -7.911972 5.449018 
1 1 1    2    1    8 o  324.752   4.8227  354.442   9.9183  354.072   12.147  355.181   17.179  324.573   5.5728  324.931   7.8727 -0.3573608 9.645453 
1 1 1    2    1    9 o  243.807   4.1311  201.342   6.3548  204.089   7.7842  195.853   11.003  246.393   4.7043  241.220   6.7923 5.173035 8.262283 
1 1 1    2    1   10 o  322.133   4.9789  357.290   10.056  370.996   12.334  330.109   17.369  331.856   5.5341  312.410   8.2784 19.44577 9.957862 
1 1 1    2    1   11 f  164.181   4.0817   90.916   4.4937   95.632   6.3129   86.071   6.3982  168.520   5.5781  159.842   5.9603 8.678131 8.163351 
1 1 1    2    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   13 o  306.302   4.7782  314.987   9.2571  318.280   16.104  313.363   11.313  307.369   7.8016  305.235   5.5188 2.133484 9.556300 
1 1 1    2    1   14 o  291.435   3.8102  285.717   7.4572  285.757   10.527  285.676   10.565  291.456   5.3782  291.413   5.3986 0.4296875E-01 7.620368 
1 1 1    2    1   15 o  245.363   3.5161  202.383   5.7925  196.616   8.1592  208.243   8.2248  241.836   5.0238  248.890   4.9207 -7.053818 7.032200 
1 1 1    2    1   16 o  357.196   5.3323  430.884   12.067  423.995   20.787  434.386   14.819  354.928   8.7207  359.464   6.1388 -4.535248 10.66470 
1 1 1    2    1   17 o  123.567   3.1712   51.324   2.6300   52.234   3.6758   50.369   3.7645  124.692   4.3896  122.443   4.5780 2.248932 6.342473 
1 1 1    2    1   18 o  454.763   6.3756  698.737   18.372  688.750   31.648  703.813   22.562  452.103   10.423  457.424   7.3447 -5.320496 12.75117 
1 1 1    2    1   19 o  442.718   5.1054  659.408   15.179  659.824   21.459  658.991   21.474  442.858   7.2154  442.578   7.2249 0.2804871 10.21085 
1 1 1    2    1   20 o  266.831   3.7770  239.347   6.7680  238.428   9.5289  240.283   9.6144  266.315   5.3279  267.347   5.3549 -1.032104 7.553902 
1 1 1    2    1   21 o  390.338   6.7245  513.903   17.627  521.743   25.024  506.183   24.833  393.299   9.4741  387.376   9.5455 5.922272 13.44896 
1 1 1    2    1   22 o  228.611   4.4288  174.643   6.3976  179.624   11.200  172.231   7.7944  230.924   7.2218  226.298   5.1287 4.626083 8.857678 
1 1 1    2    1   23 o  180.657   6.9938  110.000   8.4852   0.0000   0.0000  110.000   8.4852  ?   ?   180.657   6.9938      ?      ? 
1 1 1    2    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   25 o  189.623   5.1078  121.454   6.5030  117.870   9.1345  125.137   9.2601  186.777   7.2823  192.468   7.1642 -5.690903 10.21551 
1 1 1    2    1   26 o  222.409   5.3141  167.292   7.9357  172.187   11.298  162.525   11.149  225.632   7.4560  219.185   7.5742 6.447067 10.62826 
1 1 1    2    1   27 o  252.724   4.7239  211.197   7.5272  228.995   13.388  202.970   9.1021  260.102   7.6644  245.346   5.5242 14.75531 9.447703 
1 1 1    2    1   28 o   78.171   5.5138   21.383   2.7201   18.552   4.5489   22.958   3.3937   73.881   9.1681   82.462   6.1281 -8.580765 11.02759 
1 1 1    2    1   29 o   98.398   4.6217   31.710   2.7663   35.180   5.2755   30.394   3.2487  101.858   7.7121   94.937   5.0954 6.920776 9.243374 
1 1 1    2    1   30 o  133.505   3.8271   60.271   3.4279   57.971   4.8891   62.495   4.8075  130.976   5.5583  136.035   5.2623 -5.059723 7.654210 
1 1 1    2    1   31 o  103.531   4.1116   36.196   2.8543   33.462   3.9587   39.155   4.1193   99.452   5.9272  107.610   5.7001 -8.157753 8.223264 
1 1 1    2    1   32 f  165.789   3.8605   93.040   4.2917   90.271   6.1839   95.612   5.9610  163.370   5.6363  168.208   5.2769 -4.838181 7.720965 
1 1 1    2    1   33 o  104.509   4.9356   36.701   3.2598   35.901   3.9666   38.366   5.7211  102.978   5.7357  106.039   8.0338 -3.061607 9.871166 
1 1 1    2    1   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   35 o   39.402   7.5993   5.3598   1.9006   5.1568   2.2215   5.9143   3.6714   38.008   8.8657   40.796   12.345 -2.788166 15.19861 
1 1 1    2    1   36 o   71.398   4.3844   17.681   2.0604   19.647   2.7627   15.217   3.0930   76.075   5.4075   66.720   6.9029 9.354195 8.768709 
1 1 1    2    1   37 f   74.068   4.8249   18.789   2.3859   16.165   3.2965   21.675   3.4577   68.568   7.1588   79.569   6.4708 -11.00066 9.649867 
1 1 1    2    1   38 o   96.932   4.2720   32.387   2.7583   27.796   3.9080   36.945   3.8936   89.901   6.4729  103.962   5.5768 -14.06147 8.543974 
1 1 1    2    2    0 o  351.668   8.1725  416.586   19.277   0.0000   0.0000  416.586   19.277  351.668   8.1725  351.668   8.1725 -0.000000 0.000000 
1 1 1    2    2    1 o  112.773   2.3763   42.727   1.7997   42.589   2.5472   42.865   2.5431  112.591   3.3688  112.956   3.3525 -0.3654327 4.752666 
1 1 1    2    2    2 o  373.760   4.2645  469.866   10.703  479.451   15.142  460.299   15.129  377.575   5.9717  369.945   6.0895 7.629547 8.528964 
1 1 1    2    2    3 o  180.683   3.8883  109.763   4.7177  107.990   6.6703  111.537   6.6734  179.221   5.5420  182.144   5.4555 -2.923187 7.776634 
1 1 1    2    2    4 o  110.422   2.4566   40.961   1.8217   40.498   2.5745   41.426   2.5780  109.797   3.4915  111.048   3.4569 -1.251305 4.913268 
1 1 1    2    2    5 o  375.015   4.3156  472.760   10.868  463.319   15.354  482.238   15.384  371.260   6.1581  378.771   6.0479 -7.511200 8.631301 
1 1 1    2    2    6 o  527.151   5.6831  934.542   20.114  908.748   28.427  960.401   28.463  519.857   8.1425  534.446   7.9303 -14.58948 11.36620 
1 1 1    2    2    7 f  461.745   5.1005  716.839   15.816  709.350   22.358  724.339   22.375  459.328   7.2481  464.161   7.1780 -4.833191 10.20092 
1 1 1    2    2    8 o  527.922   5.7172  938.131   20.267  955.527   28.664  920.740   28.659  532.828   8.0105  523.017   8.1594 9.811584 11.43434 
1 1 1    2    2    9 o   87.299   2.6190   25.619   1.5350   26.278   2.1687   24.958   2.1730   88.424   3.6520   86.173   3.7549 2.251137 5.237972 
1 1 1    2    2   10 o  165.987   3.5403   94.380   3.7266   87.745   6.3077   97.937   4.6190  161.346   5.8213  170.627   4.0309 -9.280930 7.080692 
1 1 1    2    2   11 o   50.250   4.1831   8.5059   1.4108   8.1306   1.9865   8.8879   2.0040   49.128   6.0208   51.371   5.8089 -2.242634 8.366206 
1 1 1    2    2   12 o  401.541   6.6313  545.390   17.877  563.549   25.417  527.610   25.150  408.189   9.2718  394.893   9.4833 13.29599 13.26268 
1 1 1    2    2   13 o   35.075   7.2750   4.1771   1.8523   3.1789   2.5929   5.2175   2.6471   31.539   10.478   38.611   10.095 -7.071997 14.55010 
1 1 1    2    2   14 o  350.169   4.2578  412.581   10.013  415.288   14.155  409.870   14.165  351.321   5.9993  349.016   6.0434 2.304810 8.515528 
1 1 1    2    2   15 o  269.669   3.6762  244.484   6.6573  240.549   9.3896  248.461   9.4402  267.485   5.2270  271.852   5.1708 -4.367004 7.352472 
1 1 1    2    2   16 o  589.673   7.7627  1169.12   29.055  1180.11   50.171  1163.57   35.639  591.408   12.632  587.938   9.0260 3.469727 15.52542 
1 1 1    2    2   17 o  519.626   6.9854  904.601   23.026  895.799   28.190  922.241   39.910  516.060   8.1341  523.193   11.359 -7.133240 13.97090 
1 1 1    2    2   18 o  165.640   3.9626   91.455   4.1570   94.488   7.2527   89.971   5.0730  167.643   6.4421  163.636   4.6163 4.006607 7.925298 
1 1 1    2    2   19 o  524.930   8.2354  927.653   29.032   0.0000   0.0000  927.653   29.032  ?   ?   524.930   8.2354      ?      ? 
1 1 1    2    2   20 o  319.300   5.1514  345.628   10.363  335.861   17.989  350.479   12.677  315.768   8.4827  322.832   5.8473 -7.063904 10.30282 
1 1 1    2    2   21 o  191.981   4.2428  124.230   5.1373  123.245   8.9468  124.714   6.2749  191.354   6.9621  192.608   4.8511 -1.254639 8.485510 
1 1 1    2    2   22 o   33.075   7.2918   3.6949   1.8493   2.2662   2.8617   4.7193   2.4232   29.425   10.902   36.725   9.6859 -7.299963 14.58354 
1 1 1    2    2   23 o  398.435   9.6787  536.842   25.898   0.0000   0.0000  536.842   25.898  ?   ?   398.435   9.6787      ?      ? 
1 1 1    2    2   24 o  169.662   4.9393   97.149   5.6228   95.709   8.0895   98.495   7.8209  168.426   7.1519  170.897   6.8144 -2.471573 9.878549 
1 1 1    2    2   25 o  139.080   4.2286   65.144   3.7224   65.460   6.4568   64.986   4.5556  139.236   6.9051  138.924   4.8829 0.3119202 8.457172 
1 1 1    2    2   26 f  170.232   4.3987   98.985   4.7026   94.365   8.1682  101.276   5.7514  167.069   7.2801  173.396   4.9390 -6.327667 8.797385 
1 1 1    2    2   27 o  251.370   4.7107  208.709   7.4674  227.218   13.288  200.166   9.0277  259.094   7.6368  243.645   5.5173 15.44856 9.421350 
1 1 1    2    2   28 o  129.459   4.3349   56.651   3.5468   56.429   6.1556   56.762   4.3396  129.145   7.0974  129.774   4.9793 -0.6287231 8.669823 
1 1 1    2    2   29 o   51.977   6.8761   10.264   1.9396   7.8243   3.9950   11.017   2.2186   46.837   12.477   57.118   5.7839 -10.28070 13.75229 
1 1 1    2    2   30 o  222.185   5.4589  167.802   8.1447  169.945   11.613  165.728   11.426  223.575   7.7346  220.794   7.7056 2.780762 10.91788 
1 1 1    2    2   31 o   86.226   5.4956   26.622   2.9619   21.180   4.8978   29.759   3.7190   78.673   9.2701   93.779   5.9052 -15.10594 10.99117 
1 1 1    2    2   32 o  158.341   3.7625   84.667   3.9938   91.896   5.7387   77.877   5.5616  164.916   5.1816  151.765   5.4568 13.15059 7.524950 
1 1 1    2    2   33 o   56.840   6.8367   11.550   2.4450   12.415   3.1310   10.197   3.9143   60.358   7.7243   53.323   11.283 7.034218 13.67343 
1 1 1    2    2   34 f   78.989   8.8734   21.402   4.7071   0.0000   0.0000   21.402   4.7071  ?   ?    78.989   8.8734      ?      ? 
1 1 1    2    2   35 o   96.474   4.2898   31.638   2.7600   27.011   3.8506   36.527   3.9581   89.144   6.4320  103.803   5.6779 -14.65839 8.579581 
1 1 1    2    2   36 o  101.387   4.1016   34.839   2.7632   35.746   4.2499   34.175   3.6368  102.440   6.1775  100.334   5.3973 2.106331 8.203157 
1 1 1    2    2   37 o   74.755   4.6881   18.692   2.3249   22.802   3.6276   15.827   3.0287   81.561   6.6228   67.949   6.6370 13.61220 9.376117 
1 1 1    2    3    0 o  324.811   5.4800  355.298   11.938  355.442   16.887  355.154   16.880  324.878   7.7500  324.746   7.7499 -0.000000 0.000000 
1 1 1    2    3    1 o  136.263   3.1324   62.720   2.6679   63.294   3.2363   61.504   4.7133  137.260   3.5109  135.266   5.1885 1.994339 6.264739 
1 1 1    2    3    2 o  360.047   4.1468  435.858   10.027  434.593   14.183  437.121   14.177  359.524   5.8740  360.570   5.8548 -1.045654 8.293556 
1 1 1    2    3    3 o  636.656   6.6786  1365.14   28.555  1361.79   40.389  1368.48   40.377  635.874   9.4580  637.439   9.4320 -1.564514 13.35728 
1 1 1    2    3    4 o  550.083   5.8744  1018.04   21.700  1027.20   30.684  1008.87   30.694  552.563   8.2688  547.603   8.3462 4.960449 11.74874 
1 1 1    2    3    5 o  318.167   3.8358  340.139   8.1954  334.258   11.567  346.066   11.613  315.405   5.4610  320.930   5.3881 -5.525360 7.671643 
1 1 1    2    3    6 o  407.691   4.6069  558.628   12.613  556.297   17.832  560.961   17.844  406.839   6.5266  408.542   6.5036 -1.703064 9.213772 
1 1 1    2    3    7 o  161.127   3.3904   87.948   3.4640   89.448   4.2677   85.051   5.9302  163.176   3.8945  159.078   5.5509 4.098541 6.780853 
1 1 1    2    3    8 o  313.705   3.8493  330.920   8.1086  324.408   11.442  337.489   11.492  310.601   5.4855  316.808   5.4016 -6.207275 7.698579 
1 1 1    2    3    9 o  115.854   2.6414   45.129   2.0544   43.513   2.8916   46.775   2.9192  113.759   3.7850  117.950   3.6853 -4.191010 5.282804 
1 1 1    2    3   10 o  202.417   4.2865  138.127   5.8257  140.399   8.2003  135.811   8.2777  204.108   5.9824  200.725   6.1407 3.382217 8.573051 
1 1 1    2    3   11 o   47.971   4.2336   7.8315   1.3338   9.8767   1.9093   5.8822   1.8640   54.169   5.2485   41.773   6.6444 12.39564 8.467299 
1 1 1    2    3   12 o  489.967   6.6236  806.383   20.576  797.441   25.173  824.381   35.714  486.359   7.7072  493.575   10.774 -7.215698 13.24712 
1 1 1    2    3   13 o  215.630   4.7195  156.473   6.8327  161.087   9.7806  152.075   9.5492  218.735   6.6582  212.526   6.6906 6.208862 9.439002 
1 1 1    2    3   14 o  371.911   4.4315  465.328   11.068  463.193   15.651  467.464   15.655  371.056   6.2807  372.766   6.2535 -1.710144 8.863030 
1 1 1    2    3   15 o  295.467   4.7342  290.208   8.8255  303.677   15.559  283.818   10.716  300.377   7.7129  290.557   5.4919 9.820099 9.468361 
1 1 1    2    3   16 o  345.154   8.5854  400.903   19.901   0.0000   0.0000  400.903   19.901  ?   ?   345.154   8.5854      ?      ? 
1 1 1    2    3   17 o  444.688   6.3694  672.147   17.805  646.454   30.954  684.853   21.767  438.089   10.521  451.287   7.1822 -13.19739 12.73871 
1 1 1    2    3   18 o  613.089   8.1640  1270.36   31.585  1256.50   54.897  1277.21   38.616  610.190   13.396  615.988   9.3348 -5.798035 16.32799 
1 1 1    2    3   19 o  352.008   5.5561  418.342   12.632  412.104   20.882  421.943   15.864  349.821   8.8885  354.195   6.6692 -4.374237 11.11227 
1 1 1    2    3   20 o  136.117   4.0062   62.019   3.4338   63.144   6.0378   61.481   4.1747  136.989   6.5629  135.245   4.5964 1.744522 8.012425 
1 1 1    2    3   21 o  191.981   4.3628  128.184   5.2197  112.231   8.9805  136.324   6.4145  182.583   7.3240  201.380   4.7430 -18.79784 8.725629 
1 1 1    2    3   22 o   64.363   5.0454   13.936   2.1809   0.0000   0.0000   13.936   2.1809  ?   ?    64.363   5.0454      ?      ? 
1 1 1    2    3   23 o  387.450   9.4578  507.435   24.609   0.0000   0.0000  507.435   24.609  ?   ?   387.450   9.4578      ?      ? 
1 1 1    2    3   24 o  113.264   4.0795   41.446   2.8499   47.714   5.3488   38.962   3.3677  118.930   6.6968  107.598   4.6606 11.33286 8.158946 
1 1 1    2    3   25 o  205.271   4.5294  145.865   5.8183  131.568   10.016  153.146   7.1479  197.291   7.5598  213.252   4.9910 -15.96153 9.058765 
1 1 1    2    3   26 o   93.075   4.2639   27.511   2.3409   32.840   4.7668   25.817   2.6872   98.578   7.2003   87.571   4.5693 11.00730 8.527740 
1 1 1    2    3   27 o  140.661   4.1393   64.888   3.6921   72.332   6.5300   61.391   4.4763  146.331   6.6449  134.990   4.9377 11.34085 8.278602 
1 1 1    2    3   28 o   90.551   5.1148   28.584   2.9189   25.255   4.9227   30.390   3.6249   86.218   8.5019   94.883   5.6887 -8.664673 10.22950 
1 1 1    2    3   29 o   43.890   8.0275   7.0812   2.3477   5.6057   3.9760   7.8710   2.9090   40.561   12.941   47.220   9.5025 -6.659107 16.05493 
1 1 1    2    3   30 o   54.965   7.1606   12.008   2.1747   7.8412   4.2381   13.498   2.5337   46.769   13.016   63.160   5.9733 -16.39164 14.32121 
1 1 1    2    3   31 f  196.671   4.5537  128.125   5.6683  140.220   10.022  122.437   6.8732  203.045   7.3498  190.296   5.3782 12.74838 9.107387 
1 1 1    2    3   32 o  148.442   4.6707   75.108   4.3111   73.868   7.6858   75.677   5.2075  147.245   7.7725  149.639   5.1819 -2.393417 9.341487 
1 1 1    2    3   33 o   42.532   8.9361   6.2135   2.7741   8.3231   4.1666   4.5338   3.7179   47.964   12.726   37.101   12.549 10.86335 17.87230 
1 1 1    2    3   34 o  131.882   4.9362   58.802   4.3719   0.0000   0.0000   58.802   4.3719  ?   ?   131.882   4.9362      ?      ? 
1 1 1    2    3   35 o   83.077   5.7067   24.620   3.0330   28.122   3.9368   19.507   4.7575   90.942   6.4459   75.213   9.4188 15.72926 11.41333 
1 1 1    2    3   36 o   92.188   4.0240   28.734   2.4842   26.268   3.3761   31.646   3.6686   87.892   5.7197   96.484   5.6617 -8.591965 8.047956 
1 1 1    2    3   37 o   87.401   4.5225   26.063   2.6492   27.711   3.9004   24.651   3.6095   89.940   6.4575   84.861   6.3335 5.079010 9.045051 
1 1 1    2    4    0 o  144.869   3.7216   70.788   3.6094   71.786   5.0933   69.781   5.1158  145.905   5.2131  143.833   5.3126 -0.000000 0.000000 
1 1 1    2    4    1 o  198.596   3.4897  135.960   3.9430  139.147   4.5342  126.072   7.9863  203.533   3.3172  193.659   6.1407 9.874512 6.979364 
1 1 1    2    4    2 o  564.694   5.9909  1072.82   22.719  1084.27   32.133  1061.39   32.125  567.711   8.4282  561.677   8.5166 6.033386 11.98189 
1 1 1    2    4    3 o  407.804   4.5704  559.009   12.515  570.609   17.707  547.430   17.691  412.036   6.3990  403.572   6.5275 8.463409 9.140828 
1 1 1    2    4    4 o  242.424   3.2248  197.424   5.2500  196.454   7.4106  198.400   7.4389  241.827   4.5630  243.022   4.5579 -1.194885 6.449510 
1 1 1    2    4    5 o  371.470   5.2303  465.116   12.313  467.521   15.114  460.370   21.230  372.981   6.0340  369.960   8.5450 3.020233 10.46069 
1 1 1    2    4    6 o  412.164   4.6432  571.189   12.850  558.838   18.145  583.616   18.201  407.689   6.6273  416.639   6.5050 -8.949890 9.286342 
1 1 1    2    4    7 o  123.093   2.5948   50.928   2.1442   52.131   3.0166   49.700   3.0484  124.564   3.6061  121.622   3.7322 2.941925 5.189693 
1 1 1    2    4    8 o  186.782   2.9423  117.329   3.6903  119.416   5.2165  115.238   5.2213  188.448   4.1219  185.117   4.1999 3.330978 5.884647 
1 1 1    2    4    9 o  118.721   3.0946   46.494   2.3764   50.838   4.0085   44.140   2.9510  122.883   4.8573  114.559   3.8357 8.324112 6.189132 
1 1 1    2    4   10 o   87.787   3.5606   25.878   2.0965   24.233   2.8939   27.696   3.0416   84.855   5.0782   90.719   4.9923 -5.863976 7.121182 
1 1 1    2    4   11 o  136.728   3.4008   62.090   3.0509   59.313   3.8794   66.591   4.9393  132.798   4.3499  140.659   5.2289 -7.861725 6.801656 
1 1 1    2    4   12 o  138.625   2.8495   64.581   2.6518   64.495   3.6992   64.671   3.8034  138.531   3.9762  138.718   4.0827 -0.1866455 5.699029 
1 1 1    2    4   13 o  145.986   4.3012   71.666   4.2152   74.128   6.0640   69.365   5.8634  148.409   6.0842  143.562   6.0816 4.847015 8.602491 
1 1 1    2    4   14 o  419.842   5.8366  582.533   15.536  627.575   27.297  560.951   18.895  431.416   9.4217  408.269   6.8915 23.14688 11.67314 
1 1 1    2    4   15 o   84.305   4.1757   23.130   2.1073   25.576   4.1264   22.266   2.4510   87.205   7.0459   81.406   4.4834 5.799004 8.351339 
1 1 1    2    4   16 o  282.185   4.7599  264.499   8.6385  278.714   14.654  256.928   10.694  287.879   7.5799  276.490   5.7593 11.38913 9.519704 
1 1 1    2    4   17 o  400.712   5.8218  538.047   14.720  547.228   25.772  533.602   17.932  403.085   9.5204  398.338   6.7033 4.746796 11.64356 
1 1 1    2    4   18 o  165.220   4.0616   90.725   4.2193   94.686   7.4846   88.880   5.1084  167.804   6.6416  162.636   4.6771 5.168442 8.123175 
1 1 1    2    4   19 f  280.413   4.7966  265.391   8.4532  261.876   14.803  267.091   10.297  278.947   7.9020  281.879   5.4396 -2.932800 9.593281 
1 1 1    2    4   20 o  149.374   4.1021   75.210   3.8891   74.562   6.6876   75.541   4.7806  148.845   6.6902  149.903   4.7488 -1.058243 8.204282 
1 1 1    2    4   21 o  355.377   5.5025  426.104   12.293  423.430   21.551  427.393   14.966  354.351   9.0561  356.402   6.2527 -2.051086 11.00498 
1 1 1    2    4   22 o  275.129   7.7855  255.371   14.385   0.0000   0.0000  255.371   14.385  ?   ?   275.129   7.7855      ?      ? 
1 1 1    2    4   23 o  211.506   7.1050  150.779   10.092   0.0000   0.0000  150.779   10.092  ?   ?   211.506   7.1050      ?      ? 
1 1 1    2    4   24 o  102.854   4.5621   36.880   2.9666   31.895   4.9412   39.689   3.7096   97.148   7.5737  108.560   5.0882 -11.41215 9.124180 
1 1 1    2    4   25 o   27.355   7.3490   1.3494   1.8898   3.2159   3.0088   0.1333   2.4287   32.412   11.278   22.298   9.4251 10.11469 14.69798 
1 1 1    2    4   26 o  276.109   4.8058  264.421   7.6934  243.481   15.112  271.747   8.9384  268.121   8.3926  284.097   4.6849 -15.97617 9.611681 
1 1 1    2    4   27 o   57.104   5.6456   10.295   2.0903   14.749   3.5220   7.8732   2.5972   65.994   7.9466   48.214   8.0213 17.78078 11.29117 
1 1 1    2    4   28 f  261.704   4.9764  234.142   8.1872  225.662   14.228  238.340   10.010  257.719   8.2208  265.690   5.6103 -7.971008 9.952770 
1 1 1    2    4   29 f  167.533   4.3874   96.645   4.6848   89.369   7.8304  100.701   5.8466  162.321   7.1832  172.745   5.0397 -10.42407 8.774732 
1 1 1    2    4   30 f  157.238   4.9191   83.886   4.6694   83.889   8.7948   83.885   5.5102  156.882   8.3476  157.595   5.2063 -0.7126617 9.838106 
1 1 1    2    4   31 o   78.413   4.6216   20.263   2.3482   23.125   3.9723   18.725   2.9114   82.462   7.1729   74.363   5.8298 8.098312 9.243235 
1 1 1    2    4   32 o  149.523   4.6747   73.587   4.3526   82.059   7.9708   69.987   5.1957  155.196   7.6477  143.851   5.3782 11.34515 9.349465 
1 1 1    2    4   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   34 o   61.567   7.8842   13.296   3.1865   14.718   4.7393   12.123   4.3048   65.082   10.843   58.052   11.449 7.030064 15.76840 
1 1 1    2    4   35 o  123.693   8.1396   52.533   6.7615   52.533   6.7615   0.0000   0.0000  123.693   8.1396  ?   ?       ?      ? 
1 1 1    2    4   36 o   33.623   8.0918   3.6980   2.3551   5.4825   2.9904   0.7836   3.8215   38.888   10.973   28.358   11.896 10.53002 16.18362 
1 1 1    2    4   37 o  137.170   4.0771   64.238   3.7557   63.622   5.3103   64.856   5.3125  136.501   5.7928  137.840   5.7390 -1.338638 8.154294 
1 1 1    2    5    0 o  444.767   6.9788  665.902   20.822  668.112   29.439  663.691   29.454  445.508   9.8506  444.026   9.8885 -0.000000 0.000000 
1 1 1    2    5    1 o  721.864   8.5990  1745.49   36.119  1735.89   41.668  1774.48   72.440  718.445   8.6360  725.282   14.872 -6.837585 17.19793 
1 1 1    2    5    2 f  691.721   7.1881  1610.15   33.391  1623.99   47.231  1596.31   47.212  694.700   10.124  688.742   10.207 5.957581 14.37618 
1 1 1    2    5    3 o  183.139   2.7996  112.664   3.4433  112.285   4.8686  113.044   4.8705  182.830   3.9652  183.448   3.9533 -0.6176147 5.599264 
1 1 1    2    5    4 o  295.894   3.6349  294.200   7.2231  293.761   10.188  294.643   10.242  295.673   5.1307  296.115   5.1504 -0.4423828 7.269866 
1 1 1    2    5    5 o  155.177   2.6730   80.925   2.7846   82.961   3.9252   78.862   3.9510  157.144   3.7194  153.210   3.8399 3.933914 5.345911 
1 1 1    2    5    6 o  214.729   3.0631  154.962   4.4169  152.563   6.2205  157.401   6.2726  213.053   4.3476  216.406   4.3161 -3.352859 6.126149 
1 1 1    2    5    7 o   83.301   2.5098   23.323   1.4039   22.967   1.9718   23.689   1.9993   82.656   3.5522   83.945   3.5465 -1.289459 5.019520 
1 1 1    2    5    8 o  226.701   3.1980  173.053   4.8657  179.908   6.8706  166.156   6.8917  231.218   4.4246  222.184   4.6187 9.034561 6.396076 
1 1 1    2    5    9 f  133.899   3.6154   60.297   3.2498   58.191   4.5267   62.536   4.6684  131.488   5.1263  136.311   5.0997 -4.822723 7.230856 
1 1 1    2    5   10 o  269.359   6.9790  244.697   12.625   0.0000   0.0000  244.697   12.625  ?   ?   269.359   6.9790      ?      ? 
1 1 1    2    5   11 o  150.395   3.6272   76.582   3.3887   74.696   6.0464   77.446   4.0917  148.991   6.0429  151.798   4.0137 -2.807251 7.254395 
1 1 1    2    5   12 o  471.392   6.4342  744.356   19.186  767.232   33.522  733.213   23.397  476.331   10.479  466.454   7.4688 9.877045 12.86838 
1 1 1    2    5   13 f  491.703   7.7898  816.469   25.723  822.143   36.483  810.861   36.273  493.403   11.010  490.003   11.023 3.400299 15.57962 
1 1 1    2    5   14 f  133.139   4.4009   59.613   3.9335   57.459   5.5396   61.804   5.5863  130.711   6.3107  135.568   6.1358 -4.857651 8.801883 
1 1 1    2    5   15 o  345.114   5.9839  400.362   13.869   0.0000   0.0000  400.362   13.869  ?   ?   345.114   5.9839      ?      ? 
1 1 1    2    5   16 o  505.045   6.4734  852.083   18.940  870.985   38.295  845.962   21.791  508.442   11.215  501.649   6.4683 6.792603 12.94682 
1 1 1    2    5   17 o  382.308   5.4453  497.385   11.931  480.553   24.166  502.810   13.719  377.808   9.5244  386.808   5.2814 -9.000275 10.89068 
1 1 1    2    5   18 o  465.263   6.0782  719.496   16.394  747.646   33.243  710.450   18.845  470.876   10.512  459.651   6.1048 11.22507 12.15645 
1 1 1    2    5   19 o  699.068   8.6029  1646.20   34.868  1662.19   70.147  1640.95   40.184  700.189   14.918  697.947   8.5732 2.241577 17.20576 
1 1 1    2    5   20 o  177.608   4.0256  103.040   4.1361  112.130   8.5070  100.226   4.7333  182.521   6.9402  172.695   4.0812 9.825912 8.051250 
1 1 1    2    5   21 o  131.074   4.0231   56.784   2.9018   59.590   6.3538   56.045   3.2619  133.011   7.1130  129.137   3.7612 3.873871 8.046185 
1 1 1    2    5   22 o   25.334   10.559   0.4452   2.9828   0.0000   0.0000   0.4452   2.9828  ?   ?    25.334   10.559      ?      ? 
1 1 1    2    5   23 o  234.153   4.9566  194.748   6.4339  167.306   13.227  203.252   7.3636  222.482   8.8529  245.823   4.4604 -23.34045 9.913124 
1 1 1    2    5   24 o   77.558   4.4835   20.380   2.1012   20.095   3.9410   20.493   2.4837   77.098   7.6116   78.018   4.7403 -0.9208450 8.966969 
1 1 1    2    5   25 o  126.535   4.6037   55.622   3.5952   49.967   6.3406   58.301   4.3646  121.512   7.7700  131.559   4.9401 -10.04761 9.207466 
1 1 1    2    5   26 o  161.841   4.0845   88.338   3.8303   88.336   7.6968   88.339   4.4160  161.660   7.0895  162.022   4.0585 -0.3622131 8.168932 
1 1 1    2    5   27 o  103.321   4.3404   36.687   2.6119   34.710   5.1336   37.378   3.0340  101.271   7.5482  105.371   4.2874 -4.100136 8.680896 
1 1 1    2    5   28 o   89.416   5.1090   28.736   2.5711   24.002   5.1266   30.327   2.9719   83.969   9.0911   94.863   4.6648 -10.89417 10.21807 
1 1 1    2    5   29 o  114.353   5.3185   43.373   3.9939   32.226   5.2618   58.525   6.1346   97.328   8.0501  131.378   6.9529 -34.05001 10.63706 
1 1 1    2    5   30 o  170.408   5.3071   98.826   6.0620   93.011   8.6420  104.460   8.5055  165.389   7.7806  175.426   7.2196 -10.03665 10.61413 
1 1 1    2    5   31 f  140.332   5.4260   67.052   5.1109   66.249   7.3234   67.814   7.1359  139.477   7.8184  141.188   7.5260 -1.710587 10.85209 
1 1 1    2    5   32 o   40.937   7.7093   6.5110   2.2383   2.9647   3.9394   8.2016   2.7200   33.610   12.721   48.264   8.7124 -14.65372 15.41866 
1 1 1    2    5   33 o  147.171   7.3840   73.766   7.2980   0.0000   0.0000   73.766   7.2980  ?   ?   147.171   7.3840      ?      ? 
1 1 1    2    5   34 o   47.350   7.2190   7.7263   2.2022   10.179   3.5199   6.1486   2.8229   53.378   10.191   41.323   10.227 12.05481 14.43805 
1 1 1    2    5   35 o  111.131   5.5905   42.473   4.1721   42.617   5.8761   42.326   5.9245  111.336   7.8589  110.924   7.9531 0.4119263 11.18093 
1 1 1    2    5   36 o   43.792   7.9791   5.3915   2.4121   2.3567   2.8800   12.523   4.4149   29.099   10.906   58.485   11.650 -29.38597 15.95823 
1 1 1    2    5   37 o   72.622   4.9507   18.175   2.4144   18.117   3.4288   18.231   3.4003   72.498   7.0425   72.747   6.9600 -0.2486572 9.901432 
1 1 1    2    6    0 f  168.759   3.9626   95.991   4.4797   95.664   6.3186   96.322   6.3521  168.470   5.5988  169.048   5.6092 -0.000000 0.000000 
1 1 1    2    6    1 f  598.706   7.8707  1216.77   29.719  1233.31   36.394  1183.68   51.487  605.270   8.9533  592.142   12.947 13.12823 15.74147 
1 1 1    2    6    2 o  300.146   5.2827  303.115   10.647  308.911   15.070  297.337   15.045  303.016   7.4053  297.275   7.5359 5.740875 10.56543 
1 1 1    2    6    3 o  175.798   2.7371  103.838   3.2311  103.921   4.5343  103.752   4.6054  175.870   3.8391  175.725   3.9025 0.1449738 5.474290 
1 1 1    2    6    4 o  300.173   4.6443  306.262   8.7249  294.754   15.299  311.809   10.621  295.828   7.7009  304.518   5.1937 -8.689636 9.288557 
1 1 1    2    6    5 o   63.098   3.2216   12.971   1.2402   14.390   2.3547   12.426   1.4590   65.393   5.3618   60.804   3.5729 4.589508 6.443220 
1 1 1    2    6    6 o  176.798   3.6036  105.843   3.9596  103.683   7.0658  106.833   4.7808  175.380   5.9991  178.216   3.9945 -2.836105 7.207293 
1 1 1    2    6    7 f  137.791   3.3615   63.165   2.8887   65.892   5.2023   61.949   3.4734  139.858   5.5388  135.724   3.8107 4.133698 6.723084 
1 1 1    2    6    8 o   25.487   6.5935   2.2716   1.1371   0.0000   0.0000   2.2716   1.1371  ?   ?    25.487   6.5935      ?      ? 
1 1 1    2    6    9 o  445.209   9.9085  671.390   29.625   0.0000   0.0000  671.390   29.625  ?   ?   445.209   9.9085      ?      ? 
1 1 1    2    6   10 o  248.544   4.1541  202.758   6.5147  222.572   11.604  193.639   7.8724  257.116   6.7204  239.972   4.8849 17.14410 8.308192 
1 1 1    2    6   11 f  306.605   4.6857  309.648   9.0825  336.727   16.084  296.969   11.005  316.104   7.5764  297.106   5.5156 18.99762 9.371432 
1 1 1    2    6   12 o  377.474   5.1278  479.070   12.999   0.0000   0.0000  479.070   12.999  ?   ?   377.474   5.1278      ?      ? 
1 1 1    2    6   13 o  395.819   6.5503  527.083   17.412   0.0000   0.0000  527.083   17.412  ?   ?   395.819   6.5503      ?      ? 
1 1 1    2    6   14 o  236.415   4.5039  189.431   6.8693  182.314   11.316  193.583   8.6441  232.828   7.2373  240.001   5.3631 -7.172897 9.007851 
1 1 1    2    6   15 o  462.022   6.1524  724.167   16.358  706.572   33.016  729.892   18.832  458.036   10.733  466.009   6.0174 -7.972931 12.30485 
1 1 1    2    6   16 o  327.316   4.8723  361.780   9.1427  357.499   18.617  363.140   10.495  325.900   8.5062  328.733   4.7541 -2.832916 9.744610 
1 1 1    2    6   17 o  165.889   3.8716   89.605   3.6235   97.868   7.7366   87.283   4.1012  170.592   6.7531  161.187   3.7887 9.404999 7.743243 
1 1 1    2    6   18 o  258.321   4.5980  230.266   6.8971  212.721   13.541  236.413   8.0147  251.399   8.0202  265.243   4.4993 -13.84444 9.196063 
1 1 1    2    6   19 o  213.141   4.1972  151.435   5.0705  155.399   10.595  150.258   5.7748  214.833   7.3436  211.449   4.0667 3.383789 8.394404 
1 1 1    2    6   20 o  109.767   4.2479   39.403   2.5227   42.456   5.6885   38.655   2.8145  112.283   7.5438  107.252   3.9076 5.030754 8.495766 
1 1 1    2    6   21 o  106.140   4.9649   37.899   3.5390   0.0000   0.0000   37.899   3.5390  ?   ?   106.140   4.9649      ?      ? 
1 1 1    2    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   23 o   98.164   4.8499   31.990   2.9664   33.927   5.3703   31.140   3.5585  100.182   7.9821   96.146   5.5111 4.035652 9.699847 
1 1 1    2    6   24 f  323.807   5.5624  356.361   11.629  348.113   19.187  361.150   14.621  320.503   8.9142  327.112   6.6556 -6.609833 11.12475 
1 1 1    2    6   25 o   76.403   5.2050   19.661   2.5143   19.949   4.3801   19.519   3.0705   76.734   8.4998   76.072   6.0102 0.6618500 10.41005 
1 1 1    2    6   26 o  155.299   4.3917   84.068   4.3024   73.130   7.2111   90.114   5.3612  147.044   7.3024  163.554   4.8810 -16.51019 8.783463 
1 1 1    2    6   27 o  128.275   4.2510   54.689   3.0810   57.193   6.4918   53.961   3.5003  129.949   7.4387  126.600   4.1169 3.348221 8.501998 
1 1 1    2    6   28 f   43.437   7.3343   7.3232   1.7932   4.6735   4.2073   7.9114   1.9823   38.489   13.340   48.386   6.1003 -9.897331 14.66855 
1 1 1    2    6   29 f  173.442   4.4671  106.497   4.3736   93.185   8.8013  110.862   5.0399  165.506   7.9185  181.378   4.1376 -15.87183 8.934288 
1 1 1    2    6   30 o   64.452   5.9865   13.877   2.3624   14.883   4.4172   13.474   2.7959   65.859   9.9872   63.045   6.6035 2.813240 11.97293 
1 1 1    2    6   31 o   52.530   7.1150   9.0193   2.2676   12.032   4.1796   7.7625   2.6995   58.143   11.109   46.918   8.8929 11.22470 14.23003 
1 1 1    2    6   32 o   70.620   9.3880   17.115   4.4524   0.0000   0.0000   17.115   4.4524  ?   ?    70.620   9.3880      ?      ? 
1 1 1    2    6   33 o  109.821   7.7788   41.159   5.7371   0.0000   0.0000   41.159   5.7371  ?   ?   109.821   7.7788      ?      ? 
1 1 1    2    6   34 o   73.809   6.1111   18.500   3.0292   0.0000   0.0000   18.500   3.0292  ?   ?    73.809   6.1111      ?      ? 
1 1 1    2    6   35 o   33.309   9.0776   2.3957   3.0398   4.8713   4.1797  -0.3840   4.4290   38.258   13.294   28.360   12.364 9.898272 18.15516 
1 1 1    2    6   36 o   43.710   9.4951   7.0894   3.1034   8.3327   4.1528   5.5167   4.6704   47.254   12.779   40.166   14.047 7.087257 18.99013 
1 1 1    2    6   37 o   19.164   5.7653  -0.6008   1.4277  -2.5618   2.0379   1.2893   2.0007   15.133   7.2173   23.195   8.9926 -8.061893 11.53062 
1 1 1    2    7    0 o  182.952   3.5424  113.783   4.0126  110.024   7.1584  115.506   4.8454  180.609   5.9162  185.294   3.8977 -0.000000 0.000000 
1 1 1    2    7    1 o  378.286   4.3469  482.019   11.040  474.394   15.715  489.450   15.513  375.316   6.2348  381.257   6.0589 -5.940735 8.693895 
1 1 1    2    7    2 o  216.468   3.0836  157.630   4.4810  156.772   6.4186  158.446   6.2586  215.888   4.4271  217.049   4.2937 -1.160751 6.167248 
1 1 1    2    7    3 o  257.693   4.1728  223.153   6.7562  225.493   11.906  222.041   8.2054  258.529   6.8574  256.857   4.7568 1.672394 8.345695 
1 1 1    2    7    4 o  203.462   3.6695  144.349   4.1731  130.521   8.6050  148.602   4.7718  196.691   6.5144  210.234   3.3798 -13.54402 7.338958 
1 1 1    2    7    5 o  273.866   4.1675  255.360   6.4942  247.864   13.302  257.705   7.4413  270.932   7.3108  276.800   4.0031 -5.867371 8.334963 
1 1 1    2    7    6 o  146.908   3.1987   72.004   2.6517   73.711   5.5725   71.504   3.0149  147.952   5.6083  145.864   3.0778 2.088104 6.397338 
1 1 1    2    7    7 o  166.306   3.2148   92.956   3.5905   0.0000   0.0000   92.956   3.5905  ?   ?   166.306   3.2148      ?      ? 
1 1 1    2    7    8 o  194.623   4.1182  127.358   5.3826   0.0000   0.0000  127.358   5.3826  ?   ?   194.623   4.1182      ?      ? 
1 1 1    2    7    9 o  480.824   7.4505  778.627   24.058   0.0000   0.0000  778.627   24.058  ?   ?   480.824   7.4505      ?      ? 
1 1 1    2    7   10 o  162.989   4.0903   89.299   4.4772   0.0000   0.0000   89.299   4.4772  ?   ?   162.989   4.0903      ?      ? 
1 1 1    2    7   11 o  254.584   4.0044  217.802   6.8463   0.0000   0.0000  217.802   6.8463  ?   ?   254.584   4.0044      ?      ? 
1 1 1    2    7   12 o  306.799   4.5343  314.796   8.0078  320.230   16.326  313.074   9.1890  308.388   7.8830  305.209   4.4831 3.179199 9.068607 
1 1 1    2    7   13 o  409.444   5.3925  551.615   12.820  588.501   26.101  539.888   14.718  418.092   9.2960  400.795   5.4679 17.29626 10.78493 
1 1 1    2    7   14 o   92.493   3.9620   28.726   2.3569   28.838   3.9534   28.663   2.9355   92.623   6.3557   92.364   4.7325 0.2588120 7.924098 
1 1 1    2    7   15 f  503.737   6.5376  855.909   19.012  851.613   38.376  857.307   21.887  502.534   11.371  504.939   6.4544 -2.404236 13.07515 
1 1 1    2    7   16 o  390.121   5.6956  507.869   14.046  524.175   24.591  499.974   17.111  394.612   9.2793  385.629   6.6073 8.982849 11.39125 
1 1 1    2    7   17 o  162.059   4.0458   87.909   4.1724   89.487   7.1836   87.106   5.1256  163.122   6.5575  160.996   4.7406 2.125504 8.091634 
1 1 1    2    7   18 o  158.641   4.8685   84.602   5.1869   0.0000   0.0000   84.602   5.1869  ?   ?   158.641   4.8685      ?      ? 
1 1 1    2    7   19 o  203.000   4.4256  138.635   5.6652  138.647   9.8898  138.628   6.9115  202.940   7.2565  203.059   5.0682 -0.1192627 8.851156 
1 1 1    2    7   20 o  301.488   5.1718  305.375   10.025  309.203   16.859  303.281   12.469  302.802   8.2905  300.173   6.1852 2.628479 10.34352 
1 1 1    2    7   21 o  410.395   9.7357  569.636   26.833   0.0000   0.0000  569.636   26.833  ?   ?   410.395   9.7357      ?      ? 
1 1 1    2    7   22 o  402.140   6.9213  546.473   18.660  593.628   26.941  502.992   25.870  418.855   9.5775  385.425   9.9944 33.43033 13.84252 
1 1 1    2    7   23 o   37.711   7.8574   4.0733   1.7441   6.6122   4.1246   3.5204   1.9247   43.671   13.056   31.752   8.7469 11.91930 15.71481 
1 1 1    2    7   24 o  102.544   4.0791   36.294   2.5639   33.371   4.6080   37.605   3.0856   99.389   6.9037  105.699   4.3469 -6.310066 8.158215 
1 1 1    2    7   25 o  250.045   4.9577  211.176   7.9497  211.525   13.405  210.988   9.8733  249.973   7.9852  250.117   5.8780 -0.1444702 9.915307 
1 1 1    2    7   26 o   63.606   4.9638   13.674   2.1158   13.708   3.0960   13.644   2.8983   63.666   7.2410   63.545   6.7915 0.1204910 9.927557 
1 1 1    2    7   27 o   54.881   6.6217   10.412   1.8806   10.530   4.2549   10.383   2.0965   54.307   11.987   55.454   5.6293 -1.146843 13.24337 
1 1 1    2    7   28 f  272.667   4.8761  256.976   7.5513  242.595   15.376  261.547   8.6687  266.839   8.5803  278.494   4.6350 -11.65567 9.752145 
1 1 1    2    7   29 o  194.461   4.8094  124.729   4.9696  134.094   11.451  122.555   5.5162  198.260   8.6001  190.663   4.3080 7.596832 9.618797 
1 1 1    2    7   30 o  136.311   4.5399   63.798   3.4515   61.629   7.2530   64.433   3.9243  134.404   8.0355  138.218   4.2277 -3.813980 9.079803 
1 1 1    2    7   31 o   42.728   7.6668   6.8338   2.0728   4.8209   4.2022   7.4811   2.3828   38.589   13.334   46.867   7.5707 -8.277817 15.33358 
1 1 1    2    7   32 o   64.042   9.5793   14.092   4.1199   0.0000   0.0000   14.092   4.1199  ?   ?    64.042   9.5793      ?      ? 
1 1 1    2    7   33 o  110.421   5.6065   41.802   4.1449   39.394   5.9759   44.035   5.7540  107.254   8.2965  113.588   7.5430 -6.333733 11.21292 
1 1 1    2    7   34 o   91.419   5.4859   28.792   3.1394   28.033   5.5075   29.158   3.8209   90.202   9.0917   92.635   6.1419 -2.432846 10.97186 
1 1 1    2    7   35 o  103.777   5.3055   37.102   3.4439   36.549   6.0669   37.365   4.1832  102.789   8.7888  104.766   5.9456 -1.977234 10.61098 
1 1 1    2    7   36 o   86.674   6.9616   26.284   4.0106   21.555   5.4826   31.729   5.8822   78.075   10.456   95.272   9.1935 -17.19724 13.92322 
1 1 1    2    8    0 o  484.954   6.4571  787.365   19.812  812.897   34.556  774.862   24.181  490.370   10.504  479.539   7.5129 -0.000000 0.000000 
1 1 1    2    8    1 o  263.682   3.4311  233.961   6.0748  235.734   8.6896  232.266   8.4957  264.654   4.8891  262.710   4.8154 1.944550 6.862295 
1 1 1    2    8    2 o  196.090   2.9668  129.256   3.9057  131.989   5.6108  126.687   5.4400  198.098   4.2175  194.082   4.1737 4.016342 5.933552 
1 1 1    2    8    3 o  222.831   3.8774  166.415   5.4306  169.345   9.5806  165.027   6.5918  224.167   6.3640  221.496   4.4315 2.670471 7.754899 
1 1 1    2    8    4 o  155.448   3.3253   82.600   2.8505   79.014   6.0809   83.610   3.2270  153.164   5.9118  157.732   3.0463 -4.568298 6.650534 
1 1 1    2    8    5 o  196.501   3.5048  129.088   3.8966  131.542   8.1478  128.360   4.4369  197.588   6.1403  195.415   3.3808 2.172668 7.009506 
1 1 1    2    8    6 o   50.021   3.2514   7.2323   0.8699   10.488   2.1195   6.5727   0.9540   55.818   5.6541   44.224   3.2120 11.59304 6.502706 
1 1 1    2    8    7 o  587.614   8.8160  1164.61   34.790   0.0000   0.0000  1164.61   34.790  ?   ?   587.614   8.8160      ?      ? 
1 1 1    2    8    8 o   63.711   3.5893   13.640   1.5357   0.0000   0.0000   13.640   1.5357  ?   ?    63.711   3.5893      ?      ? 
1 1 1    2    8    9 f   63.154   4.3797   13.969   1.3106   12.663   3.3458   14.206   1.4245   61.285   8.1294   65.022   3.2621 -3.736824 8.759436 
1 1 1    2    8   10 o  231.418   6.9072  180.228   10.735  180.228   10.735   0.0000   0.0000  231.418   6.9072  ?   ?       ?      ? 
1 1 1    2    8   11 o  112.418   3.6496   41.877   2.6041   44.318   4.5482   40.687   3.1763  114.801   5.8993  110.035   4.2983 4.765564 7.299130 
1 1 1    2    8   12 o  215.882   4.2045  158.843   5.6922  150.470   9.9027  162.974   6.9562  211.532   6.9708  220.233   4.7032 -8.701553 8.409094 
1 1 1    2    8   13 o  194.050   4.0592  127.335   4.9479  124.323   8.6500  128.800   6.0322  192.303   6.6979  195.796   4.5876 -3.493790 8.118315 
1 1 1    2    8   14 o  564.618   8.7024  1073.11   32.998   0.0000   0.0000  1073.11   32.998  ?   ?   564.618   8.7024      ?      ? 
1 1 1    2    8   15 o  267.573   4.3972  242.657   6.7130  236.891   13.724  244.470   7.6967  265.388   7.7001  269.757   4.2485 -4.368073 8.794359 
1 1 1    2    8   16 o  511.943   6.9955  880.600   22.587  891.086   39.525  875.515   27.525  513.881   11.453  510.005   8.0363 3.875336 13.99103 
1 1 1    2    8   17 o  263.378   4.3482  231.580   6.5806  236.668   13.467  229.984   7.5424  265.153   7.5629  261.603   4.2931 3.550018 8.696469 
1 1 1    2    8   18 f  163.368   3.9329   92.268   3.7623   84.598   7.2785   95.065   4.3950  158.541   6.8360  168.195   3.8909 -9.654541 7.865814 
1 1 1    2    8   19 o  239.092   4.2288  187.953   5.9409  201.417   11.891  183.475   6.8582  244.556   7.2404  233.628   4.3711 10.92857 8.457534 
1 1 1    2    8   20 o   72.262   4.9973   17.568   2.4252   0.0000   0.0000   17.568   2.4252  ?   ?    72.262   4.9973      ?      ? 
1 1 1    2    8   21 o  266.694   7.5810  239.859   13.578   0.0000   0.0000  239.859   13.578  ?   ?   266.694   7.5810      ?      ? 
1 1 1    2    8   22 o  222.466   4.7398  166.181   6.4153  168.991   11.989  165.053   7.5939  223.545   7.9859  221.387   5.1077 2.158463 9.479568 
1 1 1    2    8   23 f  378.797   5.6513  494.785   12.221  467.461   24.717  503.627   14.060  370.980   9.9209  386.614   5.4152 -15.63403 11.30260 
1 1 1    2    8   24 o  160.207   4.1658   85.815   3.7753   87.927   7.9039   85.191   4.2973  161.291   7.2969  159.123   4.0213 2.167450 8.331637 
1 1 1    2    8   25 o  195.599   4.8729  133.545   6.0667  114.690   9.9383  144.744   7.6593  184.005   8.0425  207.193   5.5045 -23.18832 9.745805 
1 1 1    2    8   26 o  214.445   4.7178  155.969   6.2961  154.148   11.227  156.804   7.6045  213.251   7.8393  215.639   5.2511 -2.387604 9.435505 
1 1 1    2    8   27 o  129.637   4.6747   60.800   3.2907   50.099   6.8719   63.983   3.7485  121.424   8.4272  137.849   4.0491 -16.42519 9.349443 
1 1 1    2    8   28 f   48.794   7.2438   8.8590   1.9700   7.2384   4.1660   9.3258   2.2358   45.105   13.025   52.482   6.3434 -7.376732 14.48763 
1 1 1    2    8   29 o   68.200   4.5512   15.686   1.9761   15.970   3.3967   15.541   2.4295   68.571   7.3760   67.828   5.3336 0.7429199 9.102315 
1 1 1    2    8   30 o  152.240   4.6075   79.997   3.9445   75.940   8.1578   81.235   4.5063  149.269   8.1379  155.212   4.3232 -5.942200 9.214931 
1 1 1    2    8   31 o   80.491   5.1157   20.460   2.3608   25.159   5.0439   19.142   2.6714   85.742   8.7596   75.241   5.2868 10.50042 10.23139 
1 1 1    2    8   32 o   92.347   7.6178   29.075   4.7244   0.0000   0.0000   29.075   4.7244  ?   ?    92.347   7.6178      ?      ? 
1 1 1    2    8   33 f   25.202   7.5868   0.1907   2.2485  -2.3759   4.0180   1.3609   2.7130   24.251   11.075   26.153   10.372 -1.902248 15.17358 
1 1 1    2    8   34 o   67.470   6.6023   16.688   2.4463   14.650   4.8497   17.383   2.8332   63.474   11.812   71.466   5.9031 -7.991955 13.20464 
1 1 1    2    8   35 o  102.097   5.3800   35.148   3.4422   37.948   6.1778   33.887   4.1452  104.564   8.7975   99.630   6.1953 4.933167 10.76006 
1 1 1    2    8   36 o   29.577   8.8000   0.8231   2.9364   0.0045   3.8216   2.0029   4.5881   26.736   11.571   32.417   13.261 -5.681499 17.60008 
1 1 1    2    9    0 o  491.957   6.5981  815.784   20.478  819.104   35.678  814.152   25.007  492.298   10.803  491.615   7.5785 -0.000000 0.000000 
1 1 1    2    9    1 o   95.537   2.5496   30.768   1.6306   29.317   2.3671   32.078   2.2494   93.383   3.7745   97.691   3.4287 -4.308136 5.099265 
1 1 1    2    9    2 o  192.780   2.9827  124.976   3.8604  124.760   5.5259  125.182   5.3954  192.614   4.2719  192.946   4.1638 -0.3318024 5.965455 
1 1 1    2    9    3 f  200.069   3.0326  134.544   4.0736  136.238   5.8382  132.938   5.6867  201.294   4.3187  198.845   4.2585 2.449326 6.065141 
1 1 1    2    9    4 o  380.771   5.4537  488.987   13.085  487.379   22.853  489.772   15.960  380.071   8.9533  381.472   6.2299 -1.401367 10.90749 
1 1 1    2    9    5 o   92.332   3.3807   28.230   1.9187   29.728   3.5548   27.614   2.2792   94.013   5.6303   90.651   3.7438 3.361931 6.761365 
1 1 1    2    9    6 o  146.493   5.3947   72.188   5.3074   0.0000   0.0000   72.188   5.3074  ?   ?   146.493   5.3947      ?      ? 
1 1 1    2    9    7 o  299.271   7.4646  301.775   15.003   0.0000   0.0000  301.775   15.003  ?   ?   299.271   7.4646      ?      ? 
1 1 1    2    9    8 o  335.874   5.7968  379.744   13.071  392.088   18.773  368.130   18.210  341.168   8.1937  330.579   8.2022 10.58844 11.59369 
1 1 1    2    9    9 o   66.326   4.2504   14.338   1.6214   15.689   3.3678   13.930   1.8498   68.269   7.3456   64.382   4.2783 3.887291 8.500746 
1 1 1    2    9   10 o   86.618   4.0292   24.086   2.0444   27.555   4.1725   22.990   2.3452   90.517   6.8640   82.720   4.2217 7.796570 8.058350 
1 1 1    2    9   11 o  257.809   4.1788  223.173   6.1387  223.874   12.660  222.957   7.0190  258.003   7.3069  257.616   4.0571 0.3869629 8.357637 
1 1 1    2    9   12 o  283.826   4.4852  274.553   7.2463  263.673   14.802  277.982   8.3102  279.997   7.8717  287.656   4.3018 -7.658936 8.970422 
1 1 1    2    9   13 o  308.658   4.5702  316.005   8.1340  328.847   16.635  311.970   9.3249  312.616   7.9233  304.701   4.5570 7.914490 9.140320 
1 1 1    2    9   14 f  101.723   4.2238   35.267   2.7216   33.288   4.6382   36.307   3.3611   99.497   6.9413  103.949   4.8146 -4.451164 8.447666 
1 1 1    2    9   15 f  586.138   7.9022  1163.75   29.198  1145.12   50.776  1172.95   35.688  582.141   12.988  590.135   9.0050 -7.993591 15.80434 
1 1 1    2    9   16 f  146.738   3.7652   71.555   3.1728   74.003   6.5184   70.795   3.6321  148.319   6.5441  145.158   3.7258 3.161041 7.530435 
1 1 1    2    9   17 f  121.933   3.8608   49.889   2.6939   50.210   5.5255   49.789   3.0854  122.142   6.7362  121.724   3.7744 0.4178925 7.721582 
1 1 1    2    9   18 o  118.091   4.0327   47.942   2.7354   44.908   5.4777   48.950   3.1572  115.493   7.0623  120.690   3.8953 -5.197205 8.065344 
1 1 1    2    9   19 o  368.392   5.3230  458.491   11.290  456.126   22.873  459.253   12.981  367.350   9.2716  369.435   5.2323 -2.084747 10.64605 
1 1 1    2    9   20 o  198.726   5.0563  132.861   6.7481   0.0000   0.0000  132.861   6.7481  ?   ?   198.726   5.0563      ?      ? 
1 1 1    2    9   21 o  104.462   6.6127   36.804   4.6390   0.0000   0.0000   36.804   4.6390  ?   ?   104.462   6.6127      ?      ? 
1 1 1    2    9   22 o   57.855   6.2583   12.021   1.9350   10.665   4.0279   12.427   2.2063   54.978   11.287   60.732   5.4095 -5.754021 12.51661 
1 1 1    2    9   23 f  252.038   4.5048  211.685   6.4473  219.603   13.463  209.329   7.3442  254.709   7.8703  249.368   4.3854 5.340820 9.009645 
1 1 1    2    9   24 o  108.232   4.5334   39.035   2.6505   40.428   5.9274   38.687   2.9632  109.248   8.0790  107.215   4.1154 2.032799 9.066772 
1 1 1    2    9   25 o   62.470   6.2189   13.651   2.0312   13.075   4.4327   13.804   2.2853   60.950   11.244   63.991   5.3178 -3.041389 12.43777 
1 1 1    2    9   26 o   98.832   5.0263   34.837   3.0281   28.632   5.3076   37.831   3.6871   91.763   8.6127  105.901   5.1843 -14.13724 10.05262 
1 1 1    2    9   27 o  194.033   5.1067  120.330   4.9444  139.170   12.557  116.873   5.3789  201.849   9.2636  186.217   4.3011 15.63190 10.21340 
1 1 1    2    9   28 o   71.143   5.4557   16.579   1.9416   18.186   4.8523   16.273   2.1186   72.826   9.9213   69.461   4.5418 3.364876 10.91141 
1 1 1    2    9   29 o   94.072   4.9731   31.710   2.6434   27.005   5.2660   33.295   3.0564   88.825   8.8278   99.319   4.5824 -10.49355 9.946227 
1 1 1    2    9   30 o  137.388   4.4982   65.919   3.3811   60.709   7.2042   67.391   3.8289  133.394   8.0419  141.382   4.0327 -7.988281 8.996398 
1 1 1    2    9   31 o   56.965   7.5963   11.055   2.9061   0.0000   0.0000   11.055   2.9061  ?   ?    56.965   7.5963      ?      ? 
1 1 1    2    9   32 o  144.084   7.1746   70.721   6.9423   0.0000   0.0000   70.721   6.9423  ?   ?   144.084   7.1746      ?      ? 
1 1 1    2    9   33 o  125.541   4.8405   53.488   3.8051   54.163   6.7437   53.173   4.6089  125.807   7.9818  125.275   5.4782 0.5319748 9.680943 
1 1 1    2    9   34 o  169.811   4.6674   94.955   4.8535  106.969   9.1715   90.282   5.7201  176.491   7.7380  163.131   5.2212 13.36000 9.334736 
1 1 1    2    9   35 o  118.992   4.6127   48.811   3.6144   46.800   5.6288   50.222   4.7149  116.643   7.1856  121.341   5.7859 -4.698151 9.225492 
1 1 1    2    9   36 o   64.778   7.8033   17.484   2.8852   21.159   3.5342   10.142   4.9956   78.366   6.7154   51.190   14.088 27.17640 15.60655 
1 1 1    2   10    0 o  278.305   5.1192  261.056   9.5504  268.678   13.514  253.450   13.499  282.386   7.1363  274.223   7.3417 -0.000000 0.000000 
1 1 1    2   10    1 o  364.419   5.2984  448.467   12.202  450.466   14.936  444.454   21.159  365.856   6.0790  362.982   8.6798 2.873688 10.59682 
1 1 1    2   10    2 o  316.635   4.8643  340.349   9.7009  345.579   11.870  329.829   16.835  320.496   5.5147  312.773   8.0146 7.723511 9.728622 
1 1 1    2   10    3 f  316.877   3.8975  337.803   8.2938  340.227   11.800  335.437   11.659  317.999   5.5256  315.755   5.4983 2.243469 7.795053 
1 1 1    2   10    4 o  197.556   3.7500  130.184   4.6627  134.374   8.2333  128.205   5.6573  199.821   6.1353  195.291   4.3135 4.530289 7.499928 
1 1 1    2   10    5 o  117.271   5.3546   46.244   4.2171   0.0000   0.0000   46.244   4.2171  ?   ?   117.271   5.3546      ?      ? 
1 1 1    2   10    6 o  193.432   6.0407  125.851   7.8470   0.0000   0.0000  125.851   7.8470  ?   ?   193.432   6.0407      ?      ? 
1 1 1    2   10    7 o  705.891   10.544  1689.81   49.984  1703.15   70.955  1676.66   70.423  708.659   14.909  703.123   14.914 5.536560 21.08806 
1 1 1    2   10    8 o  211.581   4.0224  151.262   5.3365  148.304   9.3711  152.682   6.4920  210.000   6.6447  213.163   4.5350 -3.162476 8.044760 
1 1 1    2   10    9 f  378.341   5.5721  486.327   13.163  468.447   23.190  494.826   15.988  373.026   9.2569  383.657   6.2052 -10.63098 11.14429 
1 1 1    2   10   10 o  267.336   4.4685  236.863   7.4376  249.210   13.465  231.441   8.9224  272.227   7.3650  262.445   5.0623 9.782501 8.937028 
1 1 1    2   10   11 o  591.584   7.3769  1175.16   25.230  1185.92   50.998  1171.67   29.031  592.910   12.808  590.258   7.3237 2.651855 14.75372 
1 1 1    2   10   12 o  223.873   4.0326  169.808   5.1097  165.964   10.571  170.980   5.8370  222.145   7.0855  225.601   3.8526 -3.455994 8.065166 
1 1 1    2   10   13 o  320.168   4.7223  341.959   8.6799  350.009   17.794  339.445   9.9431  322.502   8.2158  317.834   4.6583 4.667725 9.444539 
1 1 1    2   10   14 o  640.592   8.5180  1391.86   34.398  1365.48   59.766  1404.93   42.064  635.443   14.005  645.741   9.6997 -10.29785 17.03606 
1 1 1    2   10   15 o  328.087   5.1448  359.621   10.656  370.163   18.691  354.544   12.971  331.494   8.3957  324.681   5.9488 6.812378 10.28967 
1 1 1    2   10   16 o  125.871   3.8119   52.373   2.7358   54.997   5.6996   51.588   3.1186  127.837   6.6390  123.905   3.7478 3.931732 7.623767 
1 1 1    2   10   17 o  195.326   3.9532  126.786   4.4179  131.270   9.1272  125.414   5.0487  197.470   6.8824  193.182   3.8915 4.288361 7.906431 
1 1 1    2   10   18 o  133.338   3.8447   59.266   2.9232   60.914   6.0572   58.765   3.3376  134.457   6.7080  132.220   3.7588 2.237274 7.689362 
1 1 1    2   10   19 o  224.530   4.1329  169.498   6.2320   0.0000   0.0000  169.498   6.2320  ?   ?   224.530   4.1329      ?      ? 
1 1 1    2   10   20 o  441.074   7.2511  656.532   21.479   0.0000   0.0000  656.532   21.479  ?   ?   441.074   7.2511      ?      ? 
1 1 1    2   10   21 o  456.748   6.7195  717.568   19.201  680.701   33.522  735.569   23.424  446.986   11.167  466.510   7.4767 -19.52429 13.43898 
1 1 1    2   10   22 o  121.096   4.1614   51.419   2.8789   45.706   5.7249   53.353   3.3307  116.266   7.3320  125.925   3.9385 -9.659241 8.322832 
1 1 1    2   10   23 o   78.796   4.5724   21.424   1.9887   20.138   4.2142   21.792   2.2556   77.120   8.1369   80.471   4.1738 -3.351189 9.144874 
1 1 1    2   10   24 o  170.897   4.2625  102.282   4.1242   91.566   8.3243  105.768   4.7478  164.505   7.5349  177.289   3.9877 -12.78392 8.525070 
1 1 1    2   10   25 o  213.434   4.4508  158.057   5.3755  146.438   10.955  161.742   6.1694  207.728   7.8526  219.140   4.1920 -11.41241 8.901520 
1 1 1    2   10   26 o  141.538   4.5041   67.267   4.0407   69.303   7.0295   66.262   4.9380  142.956   7.3220  140.120   5.2476 2.836716 9.008274 
1 1 1    2   10   27 o   76.762   5.3890   20.790   2.3103   18.642   4.7475   21.457   2.6446   73.793   9.5798   79.731   4.9389 -5.937874 10.77804 
1 1 1    2   10   28 o  157.591   4.3641   83.515   3.9378   85.232   8.0875   82.982   4.5082  158.300   7.6074  156.882   4.2790 1.418152 8.728282 
1 1 1    2   10   29 o   83.816   5.1711   23.519   2.3465   24.493   5.2313   23.274   2.6255   84.590   9.2087   83.043   4.7078 1.546623 10.34230 
1 1 1    2   10   30 o   64.467   5.1161   13.897   1.9493   14.651   3.8453   13.636   2.2615   65.432   8.7509   63.502   5.3028 1.929710 10.23224 
1 1 1    2   10   31 o  154.065   7.1298   80.779   7.3769   0.0000   0.0000   80.779   7.3769  ?   ?   154.065   7.1298      ?      ? 
1 1 1    2   10   32 o  125.936   4.7650   54.249   3.5705   53.501   6.8542   54.528   4.1828  124.921   8.1701  126.951   4.9061 -2.030632 9.529993 
1 1 1    2   10   33 f   83.485   5.6538   23.985   2.9364   23.983   5.2429   23.986   3.5444   83.096   9.3950   83.874   6.2925 -0.7785492 11.30757 
1 1 1    2   10   34 o  159.049   5.6519   86.727   5.1000   88.309   10.567   86.247   5.8230  158.846   9.9060  159.252   5.4447 -0.4060364 11.30372 
1 1 1    2   10   35 o   28.293   7.9605   1.7697   2.1488   1.7065   3.8316   1.7986   2.5953   29.941   12.169   26.645   10.267 3.295916 15.92109 
1 1 1    2   11    0 o   32.626   3.5365   3.7549   0.7109   3.4632   0.9182   4.1915   1.1231   31.086   4.7205   34.166   5.2674 -0.000000 0.000000 
1 1 1    2   11    1 o  390.083   3.6359  511.614   9.5241  508.992   13.540  514.183   13.399  389.090   5.1817  391.076   5.1019 -1.986511 7.271794 
1 1 1    2   11    2 o  278.976   2.8951  261.519   5.4237  262.979   7.7282  260.102   7.6136  279.742   4.1136  278.209   4.0750 1.532562 5.790284 
1 1 1    2   11    3 o  207.997   2.8620  146.591   3.8983  151.182   5.0302  139.688   6.1682  212.127   3.5310  203.867   4.5053 8.259583 5.724097 
1 1 1    2   11    4 o  475.398   6.3941  765.715   19.294  774.821   23.765  748.110   33.044  479.831   7.3749  470.964   10.448 8.867493 12.78830 
1 1 1    2   11    5 o  153.259   5.3661   78.948   5.5230   78.948   5.5230   0.0000   0.0000  153.259   5.3661  ?   ?       ?      ? 
1 1 1    2   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11    7 o  343.681   5.9895  397.470   13.823  392.477   19.532  402.481   19.567  341.514   8.5160  345.847   8.4245 -4.333130 11.97895 
1 1 1    2   11    8 o  527.445   8.2266  937.614   29.134  916.242   41.205  958.979   41.199  521.413   11.767  533.478   11.500 -12.06531 16.45315 
1 1 1    2   11    9 o  263.586   5.2363  233.614   9.2685  230.007   13.014  237.326   13.203  261.522   7.4098  265.651   7.4008 -4.128723 10.47268 
1 1 1    2   11   10 o  296.081   5.6129  294.713   11.153  311.052   16.013  279.323   15.541  304.051   7.8424  288.112   8.0322 15.93893 11.22584 
1 1 1    2   11   11 o  398.086   5.7682  530.602   14.490  540.494   25.376  525.817   17.650  400.700   9.4300  395.472   6.6456 5.228668 11.53644 
1 1 1    2   11   12 o   76.916   4.2563   18.476   1.7106   22.206   4.1411   17.709   1.8784   81.231   7.5909   72.601   3.8526 8.629913 8.512630 
1 1 1    2   11   13 o  512.035   6.6229  883.736   19.542  882.213   39.581  884.227   22.472  511.317   11.527  512.753   6.5259 -1.436432 13.24583 
1 1 1    2   11   14 o  397.114   6.7388  532.293   17.957  512.026   25.536  552.121   25.258  389.587   9.7600  404.641   9.2946 -15.05368 13.47770 
1 1 1    2   11   15 o  310.408   5.7670  324.069   12.022   0.0000   0.0000  324.069   12.022  ?   ?   310.408   5.7670      ?      ? 
1 1 1    2   11   16 o  256.612   4.3510  221.608   6.3606  221.550   13.108  221.626   7.2744  256.445   7.6112  256.779   4.2184 -0.3340454 8.702023 
1 1 1    2   11   17 o  133.678   3.8918   61.291   2.9284   58.040   6.0540   62.285   3.3459  131.232   6.8693  136.124   3.6600 -4.891968 7.783507 
1 1 1    2   11   18 o  449.318   6.2400  694.705   16.009  657.204   32.394  706.823   18.414  440.445   10.952  458.191   5.9843 -17.74600 12.48000 
1 1 1    2   11   19 o  414.689   6.9089  580.061   19.241   0.0000   0.0000  580.061   19.241  ?   ?   414.689   6.9089      ?      ? 
1 1 1    2   11   20 o   66.329   7.0902   14.860   3.1583   0.0000   0.0000   14.860   3.1583  ?   ?    66.329   7.0902      ?      ? 
1 1 1    2   11   21 o   87.050   4.0526   25.295   2.3517   27.598   3.6001   23.581   3.1059   90.459   5.9262   83.641   5.5295 6.817940 8.105231 
1 1 1    2   11   22 o   30.005   7.1644   2.5307   1.5925   3.9101   2.9717   1.9750   1.8862   34.432   11.207   25.578   8.9282 8.853706 14.32872 
1 1 1    2   11   23 o  227.344   4.4217  176.952   5.7284  169.737   11.668  179.244   6.5753  223.925   7.7590  230.762   4.2429 -6.837219 8.843322 
1 1 1    2   11   24 f  135.417   4.3778   62.844   3.7220   59.404   6.4523   64.560   4.5565  132.445   7.2542  138.390   4.9027 -5.945526 8.755584 
1 1 1    2   11   25 o   25.282   6.6102   1.2760   1.4757   2.9823   2.4976   0.3610   1.8291   30.513   10.286   20.051   8.3055 10.46157 13.22039 
1 1 1    2   11   26 o   84.220   5.7201   22.517   2.9271   28.018   5.7183   20.564   3.4073   90.524   9.4062   77.917   6.5117 12.60735 11.44016 
1 1 1    2   11   27 o  132.831   4.5852   58.215   3.1802   62.270   7.4896   57.323   3.5126  135.224   8.2473  130.439   4.0099 4.785400 9.170460 
1 1 1    2   11   28 o   20.941   6.3426   0.0374   1.5210  -0.3612   2.6460   0.2341   1.8588   22.078   9.5918   19.804   8.3014 2.273230 12.68525 
1 1 1    2   11   29 o   84.708   5.4747   24.212   2.5820   24.897   5.5204   24.021   2.9212   85.118   9.6573   84.298   5.1601 0.8205795 10.94942 
1 1 1    2   11   30 o   83.189   4.3317   23.349   2.4200   0.0000   0.0000   23.349   2.4200  ?   ?    83.189   4.3317      ?      ? 
1 1 1    2   11   31 o  101.033   7.5149   34.847   5.0989   0.0000   0.0000   34.847   5.0989  ?   ?   101.033   7.5149      ?      ? 
1 1 1    2   11   32 o  182.943   4.8856  118.292   5.4737  103.312   9.6864  125.319   6.6346  173.506   8.3129  192.380   5.1352 -18.87424 9.771142 
1 1 1    2   11   33 o   49.458   6.4137   9.8938   1.7663   6.1806   3.3715   11.299   2.0737   41.228   11.657   57.688   5.3527 -16.45963 12.82742 
1 1 1    2   11   34 o   64.924   6.1290   13.778   2.4360   16.880   4.6756   12.622   2.8539   69.246   10.054   60.602   7.0123 8.644947 12.25803 
1 1 1    2   11   35 o   26.827   7.6186   1.5610   2.0395  -1.3006   4.1577   2.4677   2.3404   25.747   11.559   27.908   9.9273 -2.161537 15.23721 
1 1 1    2   12    0 o  554.934   7.3208  1043.61   25.668  1057.42   31.510  1016.38   44.252  560.685   8.3726  549.182   12.011 -0.000000 0.000000 
1 1 1    2   12    1 o  340.619   3.6470  390.708   8.1865  394.190   10.627  385.625   12.840  342.517   4.6199  338.722   5.6443 3.795227 7.293959 
1 1 1    2   12    2 o  637.765   6.1226  1366.86   25.699  1378.82   40.691  1358.93   33.146  639.942   9.4681  635.588   7.7653 4.354553 12.24517 
1 1 1    2   12    3 o  391.453   5.3913  512.263   13.395  525.018   23.223  505.904   16.397  394.976   8.7550  387.929   6.2941 7.047333 10.78266 
1 1 1    2   12    4 o   34.113   4.6918   3.9849   0.9568   4.0027   1.7891   3.9778   1.1324   33.820   8.0023   34.407   4.9005 -0.5872688 9.383574 
1 1 1    2   12    5 o  380.205   6.2241  486.593   15.885  500.033   22.362  472.904   22.568  385.521   8.6373  374.889   8.9640 10.63187 12.44815 
1 1 1    2   12    6 f  204.867   3.1973  141.030   4.3983  142.731   6.1913  139.298   6.2494  206.115   4.4728  203.619   4.5701 2.496445 6.394645 
1 1 1    2   12    7 o  570.516   6.1503  1095.66   23.564  1090.87   33.268  1100.48   33.382  569.263   8.7019  571.768   8.6937 -2.504517 12.30056 
1 1 1    2   12    8 o  585.065   8.9879  1155.14   35.312  1137.37   49.945  1172.90   49.932  580.543   12.810  589.587   12.611 -9.043945 17.97590 
1 1 1    2   12    9 o  118.456   4.6509   47.260   3.6928   45.320   5.3161   49.070   5.1337  116.096   6.8183  120.816   6.3272 -4.719879 9.301751 
1 1 1    2   12   10 o  428.972   6.0807  618.249   16.482  623.718   28.717  615.563   20.127  430.182   9.9403  427.762   7.0064 2.420349 12.16138 
1 1 1    2   12   11 f  384.772   5.6612  495.805   13.732  505.466   24.099  491.160   16.709  387.383   9.2632  382.161   6.5106 5.221375 11.32234 
1 1 1    2   12   12 o  370.723   6.4477  463.107   16.048  478.857   22.882  447.861   22.513  376.937   9.0394  364.510   9.1967 12.42719 12.89535 
1 1 1    2   12   13 o  164.063   4.7027   90.595   5.1807   91.113   7.2749   90.061   7.3794  164.544   6.5834  163.583   6.7172 0.9607697 9.405443 
1 1 1    2   12   14 o  175.219   4.7794  103.331   5.6187  109.319   7.9984   97.498   7.8948  180.239   6.6078  170.199   6.9071 10.04073 9.558823 
1 1 1    2   12   15 o  171.217   4.8035   98.739   5.5168  105.080   7.8549   92.566   7.7499  176.656   6.6210  165.779   6.9611 10.87662 9.606953 
1 1 1    2   12   16 o  276.470   4.8728  262.547   8.3132  244.860   14.827  270.658   10.040  269.338   8.1969  283.603   5.2714 -14.26492 9.745573 
1 1 1    2   12   17 o  169.432   4.1413   97.830   4.3278   93.599   7.7802   99.726   5.2079  166.658   6.9513  172.205   4.5032 -5.546539 8.282500 
1 1 1    2   12   18 o  262.921   5.2663  232.771   9.2988   0.0000   0.0000  232.771   9.2988  ?   ?   262.921   5.2663      ?      ? 
1 1 1    2   12   19 o  162.554   4.5745   88.945   4.9938   0.0000   0.0000   88.945   4.9938  ?   ?   162.554   4.5745      ?      ? 
1 1 1    2   12   20 o  344.310   5.6012  408.798   12.000  380.656   21.061  422.326   14.602  334.828   9.3661  353.794   6.1458 -18.96616 11.20242 
1 1 1    2   12   21 o  130.002   4.2614   57.362   3.4743   55.990   6.0893   58.024   4.2304  128.736   7.0433  131.267   4.7988 -2.531021 8.522702 
1 1 1    2   12   22 o  158.153   4.0806   84.855   3.6713   83.439   7.5460   85.294   4.2022  157.094   7.1527  159.212   3.9301 -2.118408 8.161257 
1 1 1    2   12   23 o  103.417   4.1573   35.296   2.4949   37.727   5.0833   34.524   2.8635  105.576   7.1695  101.258   4.2109 4.317810 8.314694 
1 1 1    2   12   24 o   53.944   5.8698   10.303   1.8023   9.4922   3.4645   10.603   2.1103   51.840   10.314   56.049   5.6064 -4.208546 11.73952 
1 1 1    2   12   25 o   54.065   7.4092   9.1931   1.8909   11.821   5.1344   8.7807   2.0338   57.177   13.574   50.954   5.9436 6.222992 14.81847 
1 1 1    2   12   26 o   25.784   7.7132   0.6763   2.0497  -2.4336   4.6461   1.4279   2.2840   26.587   12.052   24.980   9.6293 1.607153 15.42636 
1 1 1    2   12   27 o   55.901   8.0120   11.349   2.4643   10.375   5.2593   11.623   2.7894   53.329   14.364   58.473   7.1034 -5.144779 16.02407 
1 1 1    2   12   28 o   43.284   7.3286   8.5379   1.8280   1.4791   4.8577   9.7024   1.9731   33.015   13.592   53.554   5.4860 -20.53899 14.65717 
1 1 1    2   12   29 o  121.644   5.3124   54.905   3.3919   43.111   7.2920   58.161   3.8317  111.990   9.6955  131.297   4.3456 -19.30673 10.62485 
1 1 1    2   12   30 o   40.317   9.5568   5.8120   2.5481   0.0000   0.0000   5.8120   2.5481  ?   ?    40.317   9.5568      ?      ? 
1 1 1    2   12   31 o  108.787   6.0231   40.140   4.2885   42.630   6.9721   38.624   5.4391  111.240   9.3327  106.335   7.6166 4.905540 12.04627 
1 1 1    2   12   32 f   93.452   5.5279   26.717   2.5083   35.089   6.7592   25.380   2.7012  100.320   10.033   86.584   4.6454 13.73591 11.05588 
1 1 1    2   12   33 f   73.602   4.9911   17.992   2.2398   20.064   4.2519   17.197   2.6350   76.126   8.3169   71.078   5.5202 5.047371 9.982140 
1 1 1    2   12   34 f   80.757   5.9276   24.150   2.4029   20.537   5.5533   24.982   2.6654   75.763   10.914   85.751   4.6284 -9.987427 11.85520 
1 1 1    2   13    0 f  115.076   2.7852   44.683   2.1440   46.963   3.0190   42.364   3.0452  118.063   3.8167  112.089   4.0575 -0.000000 0.000000 
1 1 1    2   13    1 o  574.362   4.9941  1109.53   19.263  1115.52   27.231  1103.53   27.254  575.916   7.0405  572.809   7.0849 3.107117 9.988216 
1 1 1    2   13    2 o  288.898   3.6245  280.563   7.0292  278.011   10.062  282.996   9.8238  287.610   5.2094  290.185   5.0409 -2.575500 7.249042 
1 1 1    2   13    3 o  190.736   2.9449  122.163   3.7694  123.907   5.4512  120.565   5.2179  192.038   4.2268  189.434   4.1016 2.604080 5.889702 
1 1 1    2   13    4 o  457.240   5.0553  703.179   15.522  699.708   22.049  706.589   21.856  456.117   7.1981  458.364   7.1002 -2.247131 10.11063 
1 1 1    2   13    5 o  171.042   2.9228   98.223   3.3539   99.528   4.8697   97.046   4.6259  172.120   4.2128  169.964   4.0527 2.156006 5.845701 
1 1 1    2   13    6 o  335.292   5.7310  378.234   12.904  379.153   18.140  377.292   18.359  335.709   8.0462  334.875   8.1633 0.8342285 11.46208 
1 1 1    2   13    7 o  298.471   4.6070  295.093   8.7505  285.969   10.697  313.551   15.214  291.670   5.4610  305.272   7.4212 -13.60175 9.213947 
1 1 1    2   13    8 o  321.350   8.2434  347.620   17.790  347.620   17.790   0.0000   0.0000  321.350   8.2434  ?   ?       ?      ? 
1 1 1    2   13    9 o  221.366   4.9415  164.795   7.3448  169.131   10.481  160.612   10.296  224.227   6.9604  218.504   7.0161 5.723145 9.882925 
1 1 1    2   13   10 o  222.288   4.3827  167.521   6.0551  162.737   10.782  169.726   7.3182  219.874   7.3016  224.701   4.8496 -4.827164 8.765371 
1 1 1    2   13   11 o  160.368   4.0319   87.573   4.0311   83.582   7.1044   89.468   4.8955  157.589   6.7128  163.148   4.4681 -5.558136 8.063846 
1 1 1    2   13   12 o  162.013   4.1602   88.827   4.1303   86.957   7.5561   89.624   4.9324  160.733   7.0000  163.293   4.4978 -2.559921 8.320457 
1 1 1    2   13   13 o  156.790   4.2079   81.539   4.0513   85.614   7.5129   79.868   4.8107  159.450   7.0160  154.129   4.6476 5.320526 8.415749 
1 1 1    2   13   14 o  106.020   4.4452   38.849   2.8285   35.615   5.2625   40.163   3.3542  102.761   7.6255  109.279   4.5705 -6.518456 8.890328 
1 1 1    2   13   15 o   66.494   4.9626   14.902   2.0869   14.899   3.6214   14.904   2.5535   66.447   8.1153   66.540   5.7141 -0.9320831E-01 9.925177 
1 1 1    2   13   16 o  377.679   5.5108  489.315   11.851  465.976   24.124  496.739   13.605  371.156   9.6784  384.201   5.2731 -13.04453 11.02162 
1 1 1    2   13   17 o   80.950   4.2698   22.224   1.9168   21.858   4.0845   22.327   2.1706   80.427   7.5621   81.472   3.9672 -1.044281 8.539533 
1 1 1    2   13   18 o  370.689   6.3784  463.584   15.879   0.0000   0.0000  463.584   15.879  ?   ?   370.689   6.3784      ?      ? 
1 1 1    2   13   19 o  183.678   4.6427  113.604   5.7269   0.0000   0.0000  113.604   5.7269  ?   ?   183.678   4.6427      ?      ? 
1 1 1    2   13   20 o   27.785   6.9377   1.5703   1.5649   4.1012   2.8805   0.5106   1.8639   34.896   11.002   20.674   8.4545 14.22107 13.87533 
1 1 1    2   13   21 o   86.530   4.4491   24.689   2.4342   27.004   4.3135   23.607   2.9486   89.367   7.1872   83.692   5.2460 5.674614 8.898108 
1 1 1    2   13   22 o   64.582   4.8036   14.599   2.0090   11.564   3.0609   16.896   2.6627   58.404   7.8040   70.759   5.6034 -12.35534 9.607298 
1 1 1    2   13   23 f  230.203   4.7480  182.569   6.8154  170.132   11.918  188.611   8.3078  223.937   7.9250  236.470   5.2314 -12.53305 9.495963 
1 1 1    2   13   24 o  167.208   4.6708   94.321   4.7062   95.603   8.9230   93.827   5.5393  167.670   7.9244  166.746   4.9466 0.9239655 9.341540 
1 1 1    2   13   25 o   35.465   8.0032   4.3520   1.9126   2.7430   4.4493   4.7167   2.1183   34.464   13.397   36.465   8.7597 -2.001270 16.00633 
1 1 1    2   13   26 o   99.232   6.0872   33.883   3.9761   32.541   6.2031   34.820   5.1803   97.361   9.4871  101.103   7.6295 -3.742012 12.17430 
1 1 1    2   13   27 o   51.202   9.2707   8.8340   3.1095   12.381   5.2993   6.9716   3.8400   58.293   13.758   44.110   12.430 14.18279 18.54146 
1 1 1    2   13   28 o  109.076   4.9697   37.810   3.1920   46.043   6.5370   35.233   3.6578  116.081   8.3855  102.071   5.3361 14.00994 9.939323 
1 1 1    2   13   29 f   75.630   5.2754   19.350   2.6794   0.0000   0.0000   19.350   2.6794  ?   ?    75.630   5.2754      ?      ? 
1 1 1    2   13   30 o   85.527   8.8550   25.166   5.0861   0.0000   0.0000   25.166   5.0861  ?   ?    85.527   8.8550      ?      ? 
1 1 1    2   13   31 o  151.435   4.8871   75.795   4.3880   84.157   8.7111   72.952   5.0795  156.231   8.3025  146.639   5.1580 9.591522 9.774287 
1 1 1    2   13   32 o  123.983   5.1453   51.034   3.3192   55.608   7.8624   50.042   3.6615  126.407   9.2618  121.559   4.4852 4.847725 10.29063 
1 1 1    2   13   33 o   33.679   7.6599   3.2242   1.5492   5.5255   3.9054   2.7945   1.6876   39.245   12.851   28.113   8.3390 11.13152 15.31986 
1 1 1    2   14    0 o  129.885   3.6419   56.808   3.1614   53.348   4.3570   60.655   4.5941  125.695   5.1816  134.076   5.1191 -0.000000 0.000000 
1 1 1    2   14    1 o  330.848   3.9133  367.966   8.6947  365.359   12.268  370.597   12.325  329.670   5.5411  332.026   5.5273 -2.355713 7.826537 
1 1 1    2   14    2 o  298.726   3.7216  299.947   7.4630  300.433   10.714  299.489   10.401  298.957   5.3365  298.495   5.1887 0.4613037 7.443176 
1 1 1    2   14    3 o  172.324   2.8944   99.757   3.3483  100.418   4.8113   99.137   4.6626  172.876   4.1441  171.771   4.0419 1.104034 5.788853 
1 1 1    2   14    4 o  477.612   4.3138  766.992   13.836  769.841   19.633  764.181   19.503  478.492   6.1098  476.732   6.0915 1.760437 8.627671 
1 1 1    2   14    5 o  404.494   4.2369  548.148   11.280  559.872   17.912  540.444   14.520  408.015   6.5369  400.973   5.3922 7.042511 8.473892 
1 1 1    2   14    6 o  154.980   2.7616   81.608   2.7879   76.794   4.4577   84.701   3.5728  151.171   4.3909  158.788   3.3504 -7.616669 5.523131 
1 1 1    2   14    7 o  521.499   5.7409  915.943   20.106  907.851   28.357  924.123   28.512  519.180   8.1328  523.817   8.1050 -4.637573 11.48188 
1 1 1    2   14    8 o  334.768   5.9977  377.729   13.479  364.059   19.008  391.554   19.115  328.656   8.6121  340.879   8.3500 -12.22305 11.99546 
1 1 1    2   14    9 o  426.508   6.9824  612.312   20.000   0.0000   0.0000  612.312   20.000  ?   ?   426.508   6.9824      ?      ? 
1 1 1    2   14   10 o  279.779   4.5751  264.173   8.1813  260.799   13.850  265.981   10.139  278.313   7.4099  281.245   5.3683 -2.932251 9.150135 
1 1 1    2   14   11 o  204.413   6.7894  140.688   9.3204   0.0000   0.0000  140.688   9.3204  ?   ?   204.413   6.7894      ?      ? 
1 1 1    2   14   12 o  200.324   6.6490  135.197   8.9450   0.0000   0.0000  135.197   8.9450  ?   ?   200.324   6.6490      ?      ? 
1 1 1    2   14   13 o  326.262   8.3693  359.345   18.338   0.0000   0.0000  359.345   18.338  ?   ?   326.262   8.3693      ?      ? 
1 1 1    2   14   14 o  198.446   6.7410  132.684   8.9838   0.0000   0.0000  132.684   8.9838  ?   ?   198.446   6.7410      ?      ? 
1 1 1    2   14   15 o   19.099   8.5704  -1.0728   2.2823   0.0000   0.0000  -1.0728   2.2823  ?   ?    19.099   8.5704      ?      ? 
1 1 1    2   14   16 o  195.229   4.8838  128.472   6.3964  133.501   9.3107  123.978   8.8024  198.830   6.9728  191.628   6.8399 7.202087 9.767507 
1 1 1    2   14   17 o  169.840   6.7306   97.381   7.6769   0.0000   0.0000   97.381   7.6769  ?   ?   169.840   6.7306      ?      ? 
1 1 1    2   14   18 o  122.714   4.2774   50.683   3.5251   0.0000   0.0000   50.683   3.5251  ?   ?   122.714   4.2774      ?      ? 
1 1 1    2   14   19 o  196.141   4.4426  132.695   5.3279  122.871   9.6338  137.024   6.3949  190.574   7.5274  201.708   4.7208 -11.13466 8.885230 
1 1 1    2   14   20 o  123.770   4.2522   53.581   3.2462   46.708   5.6808   56.913   3.9556  117.531   7.1973  130.008   4.5305 -12.47760 8.504458 
1 1 1    2   14   21 o  203.881   4.2443  140.987   4.9389  139.322   10.113  141.508   5.6598  202.764   7.4266  204.997   4.1111 -2.233521 8.488566 
1 1 1    2   14   22 o  210.947   4.4047  154.760   5.2555  142.224   10.695  158.752   6.0344  204.770   7.7769  217.123   4.1384 -12.35260 8.809451 
1 1 1    2   14   23 o   47.229   6.2452   7.6680   1.6611   7.9233   3.4026   7.5881   1.9034   47.093   10.964   47.365   5.9837 -0.2725258 12.49044 
1 1 1    2   14   24 o  128.467   4.5951   56.690   3.1416   54.636   7.0314   57.203   3.5116  126.639   8.2677  130.296   4.0131 -3.657707 9.190209 
1 1 1    2   14   25 o   73.250   6.1270   18.233   2.2321   18.530   5.5056   18.175   2.4418   73.154   11.207   73.347   4.9573 -0.1927109 12.25404 
1 1 1    2   14   26 f   26.359   7.8344   0.6444   1.7065   1.4377   4.5900   0.5172   1.8383   32.229   13.234   20.488   8.3894 11.74092 15.66873 
1 1 1    2   14   27 o   34.868   8.8456   3.5782   2.3862   3.7017   4.7764   3.5371   2.7545   37.078   14.014   32.659   10.798 4.419117 17.69120 
1 1 1    2   14   28 o   75.234   6.0614   17.018   2.2991   23.193   5.9635   15.939   2.4917   81.837   10.851   68.632   5.4060 13.20547 12.12284 
1 1 1    2   14   29 o   84.822   6.2403   24.456   3.5548   0.0000   0.0000   24.456   3.5548  ?   ?    84.822   6.2403      ?      ? 
1 1 1    2   14   30 o   82.193   7.8353   23.200   4.3250   0.0000   0.0000   23.200   4.3250  ?   ?    82.193   7.8353      ?      ? 
1 1 1    2   14   31 f   27.795   6.9970   2.0044   1.8564  -0.8219   2.8897   3.9905   2.4223   22.064   9.7883   33.527   10.001 -11.46346 13.99403 
1 1 1    2   14   32 o   31.762   8.4717   2.6891   2.1166   3.3691   4.6172   2.5081   2.3816   35.269   13.664   28.256   10.018 7.013077 16.94346 
1 1 1    2   15    0 o   25.215   6.7466   3.0198   1.1131   3.4156   1.3799   2.2827   1.8832   28.955   8.1935   21.475   10.721 -0.000000 0.000000 
1 1 1    2   15    1 o  179.408   2.8297  108.168   3.4091  109.811   4.8243  106.529   4.8182  180.770   3.9739  178.046   4.0296 2.723740 5.659446 
1 1 1    2   15    2 o  297.064   3.7279  296.663   7.4347  298.991   10.672  294.469   10.363  298.191   5.3291  295.936   5.2144 2.254730 7.455832 
1 1 1    2   15    3 o  118.354   2.6086   46.957   2.0153   47.534   3.2682   46.604   2.5599  118.929   4.0919  117.778   3.2364 1.150253 5.217110 
1 1 1    2   15    4 o  187.185   2.8164  117.098   3.4481  120.577   5.5846  114.954   4.3835  189.404   4.3905  184.966   3.5289 4.437531 5.632872 
1 1 1    2   15    5 o   84.500   2.8146   24.542   1.5387   21.760   2.4564   26.339   1.9739   80.458   4.5461   88.542   3.3196 -8.083809 5.629149 
1 1 1    2   15    6 o  202.835   2.9246  137.910   3.8835  139.840   6.2512  136.697   4.9559  203.970   4.5636  201.700   3.6586 2.269409 5.849112 
1 1 1    2   15    7 f  195.694   4.0173  129.060   4.9360  129.534   6.0031  128.070   8.6726  196.307   4.5535  195.082   6.6197 1.225204 8.034626 
1 1 1    2   15    8 o  436.926   7.1937  644.785   21.107  654.186   29.935  635.490   29.765  440.104   10.128  433.747   10.218 6.356934 14.38737 
1 1 1    2   15    9 o  390.854   5.5837  511.704   13.954  526.356   23.841  504.069   17.209  394.837   8.9911  386.871   6.6236 7.965240 11.16746 
1 1 1    2   15   10 o  272.405   3.7618  249.756   6.8807  253.910   9.7063  245.560   9.7554  274.688   5.2616  270.121   5.3777 4.567139 7.523577 
1 1 1    2   15   11 o  311.591   4.0633  326.777   8.4959  309.381   11.919  344.746   12.114  303.147   5.8545  320.035   5.6361 -16.88809 8.126583 
1 1 1    2   15   12 o  111.645   4.8424   42.570   3.1565   40.847   6.2061   43.171   3.6661  110.001   8.4010  113.289   4.8187 -3.288223 9.684894 
1 1 1    2   15   13 o  144.983   4.3232   72.640   3.8487   66.278   6.8819   75.536   4.6425  140.135   7.3126  149.831   4.6138 -9.696823 8.646418 
1 1 1    2   15   14 o  199.158   4.3270  133.350   5.3999  134.905   9.5664  132.623   6.5418  199.854   7.1276  198.461   4.9082 1.393005 8.654077 
1 1 1    2   15   15 o  226.245   4.4012  168.398   6.2775  184.903   11.199  160.838   7.5802  233.971   7.1276  218.520   5.1653 15.45142 8.802442 
1 1 1    2   15   16 o   31.518   6.9088   3.5755   1.6702   0.8007   3.2386   4.5810   1.9495   26.967   11.099   36.069   8.2299 -9.102491 13.81762 
1 1 1    2   15   17 o   25.736   9.6166   1.6988   2.2358   0.0000   0.0000   1.6988   2.2358  ?   ?    25.736   9.6166      ?      ? 
1 1 1    2   15   18 o   47.396   8.9335   7.8687   2.7392   0.0000   0.0000   7.8687   2.7392  ?   ?    47.396   8.9335      ?      ? 
1 1 1    2   15   19 o  186.351   4.6910  116.966   5.8707   0.0000   0.0000  116.966   5.8707  ?   ?   186.351   4.6910      ?      ? 
1 1 1    2   15   20 o   67.712   6.3769   15.505   2.8998   0.0000   0.0000   15.505   2.8998  ?   ?    67.712   6.3769      ?      ? 
1 1 1    2   15   21 o  290.378   5.6455  284.758   11.009   0.0000   0.0000  284.758   11.009  ?   ?   290.378   5.6455      ?      ? 
1 1 1    2   15   22 o  100.580   4.7307   34.126   3.1954   0.0000   0.0000   34.126   3.1954  ?   ?   100.580   4.7307      ?      ? 
1 1 1    2   15   23 o  102.400   4.6443   35.369   3.1938   0.0000   0.0000   35.369   3.1938  ?   ?   102.400   4.6443      ?      ? 
1 1 1    2   15   24 o  107.740   4.7103   39.191   3.4081   0.0000   0.0000   39.191   3.4081  ?   ?   107.740   4.7103      ?      ? 
1 1 1    2   15   25 o   50.151   7.2304   9.6435   2.0720   7.1356   4.1149   10.495   2.3982   44.672   12.958   55.629   6.4192 -10.95730 14.46081 
1 1 1    2   15   26 o  128.022   4.7416   54.621   3.6581   58.010   7.0116   53.353   4.2880  130.398   8.0067  125.647   5.0817 4.751129 9.483176 
1 1 1    2   15   27 o   73.093   6.8656   21.143   2.7681   13.165   4.8719   24.946   3.3639   60.382   12.429   85.805   5.8376 -25.42376 13.73120 
1 1 1    2   15   28 o  168.016   4.2736   94.268   4.1067   98.982   8.5020   92.834   4.6902  170.220   7.4373  165.812   4.2119 4.408127 8.547162 
1 1 1    2   15   29 o   97.688   5.5394   32.390   3.6341   0.0000   0.0000   32.390   3.6341  ?   ?    97.688   5.5394      ?      ? 
1 1 1    2   15   30 f   80.216   6.2193   22.823   2.8396   21.155   5.7092   23.371   3.2732   77.565   10.960   82.867   5.8816 -5.302025 12.43863 
1 1 1    2   15   31 o  130.619   4.9486   58.476   3.4359   58.847   7.7607   58.386   3.8319  129.963   8.8918  131.274   4.3465 -1.311157 9.897283 
1 1 1    2   15   32 o   81.705   5.7530   22.864   2.4455   23.918   5.7143   22.628   2.7058   81.891   10.390   81.519   4.9425 0.3722076 11.50601 
1 1 1    2   16    0 f   72.143   4.0120   17.402   1.8916   14.564   2.4738   21.398   2.9353   65.075   5.7647   79.212   5.5816 -0.000000 0.000000 
1 1 1    2   16    1 o  343.096   3.7712  395.537   8.5037  397.511   13.508  394.241   10.945  343.751   5.8513  342.441   4.7591 1.309998 7.542340 
1 1 1    2   16    2 o  255.074   3.1843  219.217   5.3301  216.336   8.4654  221.110   6.8608  253.651   4.9696  256.497   3.9829 -2.845871 6.368675 
1 1 1    2   16    3 o  234.049   3.0718  184.033   4.7132  184.647   7.5384  183.639   6.0390  234.341   4.7900  233.756   3.8469 0.5849457 6.143544 
1 1 1    2   16    4 o  291.405   3.4363  285.791   6.5707  284.444   10.461  286.669   8.4445  290.791   5.3565  292.018   4.3060 -1.226776 6.872656 
1 1 1    2   16    5 f  103.144   2.6841   36.033   1.8054   34.578   2.8946   36.960   2.3098  101.414   4.2501  104.875   3.2795 -3.460548 5.368286 
1 1 1    2   16    6 o  387.326   4.1943  508.901   10.632  487.550   16.874  522.960   13.692  380.413   6.6049  394.239   5.1716 -13.82581 8.388659 
1 1 1    2   16    7 o   79.746   4.5169   22.043   2.0902   20.180   4.0963   22.698   2.4305   77.336   7.8870   82.156   4.4051 -4.819412 9.033819 
1 1 1    2   16    8 o   78.176   5.7904   20.574   3.0297   20.042   4.0967   21.217   4.5010   77.075   7.9146   79.276   8.4543 -2.200279 11.58088 
1 1 1    2   16    9 o  158.428   3.1755   84.411   3.3775   81.622   4.7605   87.238   4.7927  155.790   4.5501  161.066   4.4308 -5.275940 6.351038 
1 1 1    2   16   10 o  323.293   4.1426  351.930   8.9937  347.077   12.658  356.878   12.781  321.041   5.8708  325.546   5.8462 -4.505341 8.285211 
1 1 1    2   16   11 o   81.473   3.6969   22.356   2.0212   22.270   2.9123   22.435   2.8075   81.319   5.3329   81.628   5.1214 -0.3089447 7.393764 
1 1 1    2   16   12 o  111.383   3.3639   41.829   2.5120   43.108   3.4872   40.449   3.6215  113.166   4.5885  109.600   4.9202 3.565369 6.727742 
1 1 1    2   16   13 o  148.571   4.2052   72.339   3.8080   79.390   7.2228   69.625   4.4814  153.325   7.0146  143.816   4.6400 9.508835 8.410339 
1 1 1    2   16   14 o  182.378   4.3469  112.557   4.9278  111.374   8.8112  113.095   5.9443  181.510   7.2284  183.247   4.8303 -1.737350 8.693751 
1 1 1    2   16   15 f  176.102   4.2995  102.826   4.7407  109.504   8.5131   99.825   5.7075  180.040   7.0409  172.163   4.9364 7.876816 8.598989 
1 1 1    2   16   16 o  157.105   6.7755   83.397   7.1486   0.0000   0.0000   83.397   7.1486  ?   ?   157.105   6.7755      ?      ? 
1 1 1    2   16   17 o  165.477   6.9138   92.541   7.6833   0.0000   0.0000   92.541   7.6833  ?   ?   165.477   6.9138      ?      ? 
1 1 1    2   16   18 o  264.352   4.9288  239.455   8.1602  228.037   14.239  245.039   9.9577  259.216   8.1793  269.487   5.5021 -10.27078 9.857670 
1 1 1    2   16   19 o  246.047   5.4709  205.355   9.0369  201.048   12.852  209.568   12.709  243.455   7.8608  248.639   7.6113 -5.183411 10.94185 
1 1 1    2   16   20 o  126.454   3.9727   54.162   2.8031   53.792   5.9342   54.268   3.1803  125.955   7.0154  126.953   3.7303 -0.9976578 7.945489 
1 1 1    2   16   21 o   93.850   4.2838   31.764   2.2466   26.236   4.5114   33.587   2.5907   87.846   7.6471   99.853   3.8633 -12.00702 8.567600 
1 1 1    2   16   22 o  147.241   4.1877   76.184   3.4670   68.079   7.0588   78.761   3.9802  141.570   7.4245  152.911   3.8759 -11.34125 8.375308 
1 1 1    2   16   23 o  105.443   4.2340   35.419   2.4320   41.560   5.5333   33.949   2.7076  110.528   7.4545  100.359   4.0172 10.16837 8.468023 
1 1 1    2   16   24 o  104.363   4.6043   37.952   2.5067   35.367   5.7054   38.570   2.7904  101.752   8.3493  106.975   3.8841 -5.223259 9.208563 
1 1 1    2   16   25 o  172.423   4.4145   99.784   4.1637  102.574   9.1296   99.052   4.6786  173.449   7.8377  171.397   4.0646 2.051895 8.828991 
1 1 1    2   16   26 o   71.220   5.6357   16.501   2.1245   18.693   4.9738   16.012   2.3496   73.623   10.060   68.816   5.0841 4.806175 11.27141 
1 1 1    2   16   27 o  121.329   4.9436   50.287   3.6920   49.941   6.7136   50.436   4.4205  120.658   8.2853  122.000   5.3954 -1.342239 9.887196 
1 1 1    2   16   28 o   59.887   6.1622   12.204   2.4783   0.0000   0.0000   12.204   2.4783  ?   ?    59.887   6.1622      ?      ? 
1 1 1    2   16   29 o  220.745   5.4245  165.498   8.0416   0.0000   0.0000  165.498   8.0416  ?   ?   220.745   5.4245      ?      ? 
1 1 1    2   16   30 o   55.901   8.6408   10.862   3.2439   0.0000   0.0000   10.862   3.2439  ?   ?    55.901   8.6408      ?      ? 
1 1 1    2   16   31 o   66.039   6.3905   14.985   2.8342   0.0000   0.0000   14.985   2.8342  ?   ?    66.039   6.3905      ?      ? 
1 1 1    2   17    0 f  540.018   5.8698  982.504   21.275  991.566   30.061  973.411   30.114  542.524   8.2551  537.511   8.3469 -0.000000 0.000000 
1 1 1    2   17    1 o   63.334   2.6909   13.488   1.1442   13.176   1.6232   13.795   1.6132   62.607   3.8607   64.062   3.7496 -1.455341 5.381891 
1 1 1    2   17    2 o  243.339   3.0999  198.150   4.9621  203.858   7.9047  194.439   6.3745  246.184   4.7812  240.495   3.9468 5.689163 6.199763 
1 1 1    2   17    3 o  228.212   3.0379  174.461   4.5559  178.286   7.2687  171.986   5.8470  230.234   4.7010  226.191   3.8492 4.042648 6.075851 
1 1 1    2   17    4 o  122.686   2.7642   51.153   2.1941   48.468   3.5746   52.776   2.7793  120.055   4.4336  125.317   3.3025 -5.262108 5.528373 
1 1 1    2   17    5 o   82.310   2.9173   22.871   1.5778   22.320   2.4891   23.241   2.0400   81.466   4.5497   83.154   3.6530 -1.687462 5.834693 
1 1 1    2   17    6 o  314.272   3.6342  332.791   7.4903  330.300   11.934  334.410   9.6218  313.228   5.6730  315.317   4.5438 -2.089050 7.268349 
1 1 1    2   17    7 o  184.021   3.1945  113.487   3.9391  120.622   5.8122  107.426   5.3570  189.346   4.5708  178.697   4.4639 10.64920 6.388937 
1 1 1    2   17    8 o  293.009   3.9035  289.221   7.6810  286.357   10.829  292.119   10.896  291.548   5.5310  294.470   5.5099 -2.922302 7.807066 
1 1 1    2   17    9 o  107.786   3.1893   39.054   2.3056   36.356   3.2040   41.951   3.3204  103.926   4.5907  111.647   4.4285 -7.720543 6.378538 
1 1 1    2   17   10 o  205.279   3.3946  141.837   4.6787  140.019   6.5334  143.750   6.7032  203.933   4.7704  206.626   4.8306 -2.692322 6.789124 
1 1 1    2   17   11 o  364.081   4.5100  447.199   11.023  430.097   15.474  464.818   15.706  356.995   6.4543  371.168   6.3010 -14.17377 9.020041 
1 1 1    2   17   12 o  121.423   3.2817   49.709   2.6721   52.506   3.7633   46.865   3.7948  124.883   4.4871  117.963   4.7901 6.920212 6.563494 
1 1 1    2   17   13 o   33.008   6.2198   3.7979   1.4658   5.3042   2.0621   2.2594   2.0840   38.870   8.1595   27.146   9.3898 11.72413 12.43965 
1 1 1    2   17   14 o  208.397   4.5500  149.874   5.8921  137.934   10.336  155.622   7.1715  201.876   7.6238  214.918   4.9688 -13.04198 9.100047 
1 1 1    2   17   15 o  190.947   4.4372  124.415   5.2641  119.511   9.3468  126.692   6.3705  187.964   7.4045  193.930   4.8915 -5.966354 8.874329 
1 1 1    2   17   16 o   37.677   11.395   4.8992   3.1288   0.0000   0.0000   4.8992   3.1288  ?   ?    37.677   11.395      ?      ? 
1 1 1    2   17   17 o  183.294   5.0920  113.594   6.2603  118.340   9.1346  109.391   8.5966  186.879   7.2784  179.708   7.1231 7.170624 10.18395 
1 1 1    2   17   18 o  149.846   5.1524   75.653   5.1621   81.044   7.7561   71.366   6.9163  154.572   7.4717  145.120   7.0967 9.451523 10.30485 
1 1 1    2   17   19 o   63.462   6.0988   13.755   2.5936   14.648   3.6454   12.839   3.6908   65.591   8.2759   61.332   8.9606 4.258373 12.19763 
1 1 1    2   17   20 o   67.367   4.5848   14.637   1.7246   16.734   3.7701   14.083   1.9394   70.112   8.0069   64.622   4.4689 5.490135 9.169632 
1 1 1    2   17   21 o  138.164   4.0651   63.273   3.1685   67.065   6.7098   62.185   3.5945  140.491   7.1116  135.837   3.9403 4.654190 8.130213 
1 1 1    2   17   22 o  159.537   4.2187   84.669   3.7339   88.818   8.0738   83.540   4.2114  161.627   7.4383  157.448   3.9829 4.179352 8.437494 
1 1 1    2   17   23 o  117.951   4.4871   48.715   2.8439   44.622   6.1990   49.807   3.2006  114.347   8.0724  121.556   3.9206 -7.209656 8.974133 
1 1 1    2   17   24 o   49.074   6.6102   7.2689   1.6806   10.468   4.1063   6.6252   1.8419   53.942   11.674   44.205   6.2045 9.737896 13.22037 
1 1 1    2   17   25 o  145.316   4.4213   73.335   3.6000   68.582   7.4517   74.783   4.1117  141.739   7.8284  148.893   4.1120 -7.154083 8.842659 
1 1 1    2   17   26 o   87.578   5.1065   26.572   2.3882   25.510   5.3059   26.841   2.6744   86.029   9.1839   89.128   4.4680 -3.099266 10.21309 
1 1 1    2   17   27 f  195.192   4.8538  132.463   5.8998  123.865   10.337  136.617   7.1850  189.741   8.1121  200.643   5.3323 -10.90143 9.707686 
1 1 1    2   17   28 f   96.794   5.2351   31.802   3.4030   0.0000   0.0000   31.802   3.4030  ?   ?    96.794   5.2351      ?      ? 
1 1 1    2   17   29 o   90.286   5.2163   26.256   2.7917   32.072   5.6532   24.380   3.2104   95.999   8.7687   84.573   5.6525 11.42622 10.43265 
1 1 1    2   17   30 o  115.990   5.0202   48.360   3.4658   42.150   6.4069   50.928   4.1208  109.700   8.6966  122.280   5.0180 -12.58035 10.04048 
1 1 1    2   18    0 o  191.101   3.1576  122.952   4.0472  121.184   5.6995  124.751   5.7479  189.711   4.4792  192.491   4.4517 -0.000000 0.000000 
1 1 1    2   18    1 o  271.011   2.9608  247.082   5.3877  247.978   7.6993  246.222   7.5420  271.488   4.2229  270.534   4.1512 0.9538574 5.921566 
1 1 1    2   18    2 o  157.553   2.4470   83.530   2.5845   82.269   3.7534   84.668   3.5641  156.414   3.5732  158.692   3.3442 -2.277649 4.894045 
1 1 1    2   18    3 o   88.165   2.5315   25.927   1.4873   27.783   2.2771   24.546   1.9641   90.890   3.7306   85.441   3.4230 5.449013 5.063057 
1 1 1    2   18    4 f  184.299   2.5755  114.079   3.1855  118.393   4.6111  110.141   4.4058  187.627   3.6595  180.972   3.6251 6.654236 5.151017 
1 1 1    2   18    5 o   31.171   4.3761   3.3752   0.8811   3.6060   1.3102   3.1846   1.1905   32.147   6.2943   30.195   6.0813 1.951237 8.752143 
1 1 1    2   18    6 o   67.283   3.3551   14.838   1.4699   16.854   2.4544   13.710   1.8354   70.736   5.1667   63.831   4.2816 6.905449 6.710159 
1 1 1    2   18    7 o  291.784   3.8601  287.041   7.5583  281.953   10.841  291.854   10.543  289.243   5.5810  294.325   5.3341 -5.081299 7.720144 
1 1 1    2   18    8 o   89.190   2.6906   26.834   1.6032   25.961   2.3700   27.570   2.1769   87.840   4.0175   90.540   3.5802 -2.699768 5.381244 
1 1 1    2   18    9 o  149.983   3.1672   75.723   3.1899   75.078   4.4766   76.388   4.5465  149.336   4.4637  150.631   4.4944 -1.295105 6.334342 
1 1 1    2   18   10 o  133.378   3.1697   59.841   2.8366   58.968   3.9177   60.802   4.1126  132.362   4.4074  134.393   4.5566 -2.031204 6.339380 
1 1 1    2   18   11 o  246.747   3.6777  205.193   6.0921  211.929   8.6317  198.507   8.5996  250.796   5.1249  242.699   5.2761 8.096970 7.355382 
1 1 1    2   18   12 o  293.276   4.0066  290.190   7.8870  300.877   11.144  279.466   11.164  298.713   5.5553  287.840   5.7751 10.87308 8.013275 
1 1 1    2   18   13 o  358.010   4.5055  432.809   10.831  440.820   15.309  424.782   15.325  361.347   6.3087  354.674   6.4341 6.672760 9.010959 
1 1 1    2   18   14 o  189.983   4.3139  119.020   5.1492  130.017   9.2365  114.061   6.2025  196.023   7.0163  183.943   5.0210 12.07938 8.627830 
1 1 1    2   18   15 o  100.878   7.3479   34.488   4.9780   0.0000   0.0000   34.488   4.9780  ?   ?   100.878   7.3479      ?      ? 
1 1 1    2   18   16 o  269.159   7.9243  245.971   14.324   0.0000   0.0000  245.971   14.324  ?   ?   269.159   7.9243      ?      ? 
1 1 1    2   18   17 o   69.762   5.4806   16.745   2.3363   16.038   4.2633   17.048   2.7929   68.516   9.2653   71.008   5.8569 -2.491982 10.96124 
1 1 1    2   18   18 o  117.789   5.1167   46.770   4.0313   51.113   6.0401   43.282   5.4134  122.666   7.3321  112.913   7.1390 9.753441 10.23350 
1 1 1    2   18   19 o  113.711   5.4247   44.697   4.0687   36.603   5.9148   51.966   5.6058  103.615   8.5001  123.807   6.7421 -20.19170 10.84935 
1 1 1    2   18   20 o  132.473   4.4606   58.854   3.6713   61.174   6.6465   57.835   4.4042  134.100   7.3803  130.846   5.0120 3.254272 8.921225 
1 1 1    2   18   21 o  152.783   4.1150   79.560   3.5187   78.044   7.3910   80.004   4.0012  151.489   7.2650  154.077   3.8669 -2.588364 8.229960 
1 1 1    2   18   22 o   54.708   6.7224   11.897   1.7495   8.3903   4.1212   12.668   1.9322   48.162   12.598   61.254   4.6970 -13.09162 13.44478 
1 1 1    2   18   23 o  144.717   4.5206   73.610   3.4921   66.845   7.6603   75.385   3.9235  139.895   8.1536  149.540   3.9068 -9.644287 9.041263 
1 1 1    2   18   24 o   27.337   7.4432   1.9053   1.5674   0.7413   4.0289   2.1129   1.7014   29.193   12.229   25.480   8.4892 3.713175 14.88634 
1 1 1    2   18   25 o  237.621   4.7037  193.946   6.2541  188.751   13.099  195.480   7.1177  234.664   8.3122  240.578   4.4054 -5.914093 9.407463 
1 1 1    2   18   26 f  215.327   4.5403  156.733   5.5039  160.909   11.580  155.515   6.2557  216.238   7.9740  214.417   4.3444 1.820404 9.080634 
1 1 1    2   18   27 o   96.157   8.3943   31.955   5.4207   0.0000   0.0000   31.955   5.4207  ?   ?    96.157   8.3943      ?      ? 
1 1 1    2   18   28 o  106.228   5.1711   38.380   3.6891   0.0000   0.0000   38.380   3.6891  ?   ?   106.228   5.1711      ?      ? 
1 1 1    2   18   29 o   32.119   8.1649   2.6600   1.8121   5.0241   4.3269   2.1572   1.9955   38.174   13.507   26.063   9.1778 12.11110 16.32984 
1 1 1    2   19    0 o  131.907   2.9726   58.641   2.6252   57.983   3.6337   59.359   3.7970  131.140   4.1352  132.674   4.2715 -0.000000 0.000000 
1 1 1    2   19    1 o  227.547   2.7386  174.153   4.1840  176.219   5.9954  172.191   5.8418  228.860   3.9008  226.235   3.8450 2.624664 5.477242 
1 1 1    2   19    2 o  148.634   2.4438   74.258   2.4386   75.882   3.5024   72.729   3.3975  150.210   3.4720  147.058   3.4401 3.151337 4.887629 
1 1 1    2   19    3 o  134.429   2.4454   60.493   2.1993   63.880   3.2870   57.748   2.9593  137.814   3.5515  131.044   3.3627 6.770172 4.890884 
1 1 1    2   19    4 o  166.184   2.5604   92.818   2.8533   94.171   4.1623   91.619   3.9191  167.319   3.7042  165.048   3.5358 2.270294 5.120835 
1 1 1    2   19    5 o  211.043   2.6932  149.668   3.8151  155.302   5.5008  144.446   5.2959  214.866   3.8121  207.221   3.8055 7.644913 5.386461 
1 1 1    2   19    6 o  194.023   3.2393  126.367   4.2131  132.679   6.1909  120.921   5.7500  198.517   4.6437  189.530   4.5175 8.986923 6.478554 
1 1 1    2   19    7 o  176.944   3.0071  106.013   3.4481  102.902   5.6329  107.878   4.3606  174.799   4.7984  179.088   3.6256 -4.289383 6.014153 
1 1 1    2   19    8 f  100.986   2.5860   33.820   1.7409   38.683   2.6635   30.194   2.3002  107.231   3.6986   94.741   3.6152 12.48988 5.172024 
1 1 1    2   19    9 o  240.845   2.9124  195.166   4.7097  198.052   6.7425  192.416   6.5815  242.581   4.1388  239.110   4.0986 3.471085 5.824763 
1 1 1    2   19   10 o  239.621   3.6319  193.378   5.8428  188.085   8.1473  198.982   8.3836  236.247   5.1352  242.995   5.1374 -6.746918 7.263774 
1 1 1    2   19   11 o  211.943   3.4652  151.350   4.9318  149.053   6.9275  153.712   7.0227  210.311   4.9048  213.574   4.8963 -3.263214 6.930384 
1 1 1    2   19   12 o  201.765   3.4973  137.199   4.7374  133.141   6.6126  141.478   6.7903  198.700   4.9554  204.830   4.9363 -6.129654 6.994519 
1 1 1    2   19   13 o  109.618   3.4247   40.517   2.5200   41.884   3.5607   39.146   3.5669  111.478   4.7561  107.757   4.9289 3.720802 6.849381 
1 1 1    2   19   14 o  184.412   4.0853  114.847   4.8540  115.158   8.1027  114.673   6.0621  184.443   6.5415  184.381   4.8957 0.6265259E-01 8.170606 
1 1 1    2   19   15 f   55.842   8.9406   10.642   3.3529   0.0000   0.0000   10.642   3.3529  ?   ?    55.842   8.9406      ?      ? 
1 1 1    2   19   16 o   88.607   5.0729   26.670   2.6752   26.626   5.1522   26.687   3.1302   88.329   8.6856   88.885   5.2438 -0.5564651 10.14577 
1 1 1    2   19   17 o   99.498   4.6553   31.372   2.8267   38.823   5.4770   28.667   3.3002  106.875   7.6309   92.122   5.3344 14.75264 9.310569 
1 1 1    2   19   18 o   84.075   5.7847   24.395   3.2281   21.038   4.6892   27.420   4.4505   78.388   8.9075   89.762   7.3829 -11.37343 11.56944 
1 1 1    2   19   19 o   79.737   5.2083   21.421   2.5493   22.103   4.7044   21.137   3.0332   80.432   8.7093   79.042   5.7142 1.389252 10.41654 
1 1 1    2   19   20 o  100.209   4.8685   31.446   3.0485   41.612   5.7073   27.387   3.6061  110.506   7.6904   89.911   5.9721 20.59497 9.737001 
1 1 1    2   19   21 f  158.077   4.3316   85.024   3.7248   84.143   8.1515   85.256   4.1876  157.121   7.7253  159.034   3.9208 -1.913773 8.663298 
1 1 1    2   19   22 o   28.444   7.3398   2.0412   1.3792   2.8531   3.7079   1.9109   1.4857   32.749   12.355   24.139   7.9277 8.610903 14.67954 
1 1 1    2   19   23 o   69.253   6.6717   20.093   2.1206   12.122   4.7461   22.081   2.3704   57.653   12.609   80.853   4.3655 -23.19921 13.34349 
1 1 1    2   19   24 o  113.796   4.6145   44.443   2.8243   43.396   6.2481   44.712   3.1662  112.497   8.2702  115.095   4.0963 -2.597771 9.229068 
1 1 1    2   19   25 o   72.010   5.8329   18.926   2.0720   16.258   4.9264   19.500   2.2838   68.102   10.772   75.917   4.4794 -7.815155 11.66586 
1 1 1    2   19   26 o  119.197   4.5442   47.760   3.0098   50.024   6.4782   47.137   3.3988  120.385   8.0129  118.010   4.2887 2.375404 9.088391 
1 1 1    2   19   27 o  171.257   7.1206  100.982   8.1895   0.0000   0.0000  100.982   8.1895  ?   ?   171.257   7.1206      ?      ? 
1 1 1    2   20    0 o  250.115   4.1858  210.279   6.7385  213.171   11.273  208.671   8.4055  251.311   6.6900  248.919   5.0328 -0.000000 0.000000 
1 1 1    2   20    1 o  145.235   2.4451   70.991   2.3832   69.114   3.4032   72.798   3.3385  143.345   3.5351  147.126   3.3789 -3.780853 4.890183 
1 1 1    2   20    2 o  139.942   2.4473   65.919   2.2945   65.063   3.3506   66.676   3.1488  139.077   3.5873  140.807   3.3298 -1.729996 4.894538 
1 1 1    2   20    3 o  125.419   2.4319   52.745   2.0435   55.122   3.0171   50.731   2.7777  128.018   3.5094  122.821   3.3676 5.197533 4.863766 
1 1 1    2   20    4 o   76.768   2.6676   19.974   1.3611   18.631   2.0364   21.059   1.8298   74.405   4.0754   79.130   3.4432 -4.724571 5.335244 
1 1 1    2   20    5 o  148.274   3.1133   74.011   3.0767   74.069   4.6454   73.967   4.1066  148.302   4.6643  148.247   4.1248 0.5441284E-01 6.226503 
1 1 1    2   20    6 o   60.229   3.9621   11.793   1.5193   13.605   2.6820   10.937   1.8437   63.479   6.2911   56.980   4.8180 6.499424 7.924128 
1 1 1    2   20    7 o  107.901   2.5475   39.027   1.8407   40.992   2.7304   37.390   2.4922  110.377   3.6835  105.425   3.5200 4.952103 5.094932 
1 1 1    2   20    8 o   87.327   2.8016   25.695   1.6378   25.406   2.4067   25.944   2.2353   86.860   4.1258   87.794   3.7913 -0.9332733 5.603186 
1 1 1    2   20    9 o   60.494   3.1942   12.325   1.2970   12.531   1.8710   12.134   1.7994   60.978   4.5690   60.010   4.4649 0.9670677 6.388321 
1 1 1    2   20   10 o  179.669   2.9788  108.683   3.5062  108.841   5.6153  108.581   4.4887  179.719   4.6525  179.619   3.7211 0.9948730E-01 5.957556 
1 1 1    2   20   11 o  110.317   3.2758   41.071   2.4227   43.913   3.4297   38.240   3.4228  114.146   4.4741  106.489   4.7862 7.656197 6.551694 
1 1 1    2   20   12 o   88.925   3.4127   26.672   2.0330   26.592   2.7775   26.764   2.9839   88.796   4.6577   89.054   4.9892 -0.2580338 6.825441 
1 1 1    2   20   13 o  189.207   3.5021  120.883   4.4451  127.931   6.3067  113.925   6.2661  194.715   4.8229  183.699   5.0792 11.01634 7.004212 
1 1 1    2   20   14 o   96.242   4.9130   30.886   3.1396   28.035   4.0832   35.008   4.9104   90.939   6.6858  101.544   7.2006 -10.60471 9.825957 
1 1 1    2   20   15 o  190.226   7.0539  122.824   9.0114   0.0000   0.0000  122.824   9.0114  ?   ?   190.226   7.0539      ?      ? 
1 1 1    2   20   16 o   98.538   4.8999   33.418   2.8761   32.034   5.4727   33.946   3.3807   96.840   8.4151  100.237   5.0220 -3.397690 9.799705 
1 1 1    2   20   17 o   71.134   6.5477   17.152   3.0997   18.603   4.7807   16.100   4.0715   73.641   9.6667   68.627   8.8342 5.013802 13.09534 
1 1 1    2   20   18 o  168.508   5.2326   96.646   5.9058   96.766   8.6731   96.543   8.0643  168.522   7.6635  168.493   7.1268 0.2908325E-01 10.46516 
1 1 1    2   20   19 f  138.926   4.5374   65.782   3.9336   64.635   6.9657   66.320   4.7663  137.765   7.5290  140.087   5.0663 -2.321945 9.074862 
1 1 1    2   20   20 o  178.836   4.6909  108.776   5.2754  108.227   9.2360  109.041   6.4269  178.139   7.7203  179.534   5.3304 -1.395660 9.381712 
1 1 1    2   20   21 o   95.672   5.2541   33.186   3.0210   26.510   5.3652   36.286   3.6556   87.805   9.0985  103.538   5.2574 -15.73330 10.50825 
1 1 1    2   20   22 o   52.669   7.0267   11.177   1.8050   7.6393   4.2544   11.954   1.9933   45.894   13.136   59.443   4.9931 -13.54926 14.05335 
1 1 1    2   20   23 o  127.728   4.3136   52.590   2.9677   60.692   6.8222   50.699   3.2959  132.958   7.6404  122.498   4.0064 10.45989 8.627119 
1 1 1    2   20   24 o   38.196   7.4643   3.5836   1.6041   8.8507   4.0102   2.5804   1.7502   49.001   12.226   27.392   8.5667 21.60892 14.92858 
1 1 1    2   20   25 o  122.563   4.5283   50.198   2.9536   53.392   6.7608   49.445   3.2836  124.234   8.1034  120.893   4.0444 3.341881 9.056582 
1 1 1    2   20   26 o   49.349   6.6651   8.3727   2.2089   0.0000   0.0000   8.3727   2.2089  ?   ?    49.349   6.6651      ?      ? 
1 1 1    2   21    0 o   14.033   5.8426   0.6697   0.9661   1.1856   1.3668   0.1546   1.3657   15.937   8.7875   12.129   7.7021 -0.000000 0.000000 
1 1 1    2   21    1 o  162.390   2.4827   88.729   2.7050   88.994   3.9138   88.487   3.7429  162.615   3.5838  162.166   3.4368 0.4489441 4.965431 
1 1 1    2   21    2 o  191.635   2.6211  123.595   3.3706  123.975   4.8693  123.246   4.6704  191.909   3.7781  191.362   3.6342 0.5469818 5.242278 
1 1 1    2   21    3 o  140.396   2.8009   66.993   2.5714   63.471   4.0769   69.320   3.3137  137.256   4.4229  143.535   3.4377 -6.279160 5.601772 
1 1 1    2   21    4 o  182.618   2.6068  112.174   3.1932  113.436   4.6424  111.040   4.3992  183.584   3.7654  181.653   3.6061 1.931198 5.213672 
1 1 1    2   21    5 o  217.038   3.4275  158.614   4.9814  160.980   7.3523  156.606   6.7730  218.504   5.0104  215.572   4.6784 2.932007 6.855008 
1 1 1    2   21    6 o  162.208   3.2424   88.472   3.5127   90.519   5.2766   86.844   4.7075  163.862   4.7949  160.555   4.3659 3.306732 6.484770 
1 1 1    2   21    7 o   96.602   2.5650   31.412   1.6634   31.479   2.3869   31.350   2.3194   96.698   3.6756   96.506   3.5787 0.1919098 5.130019 
1 1 1    2   21    8 o  191.151   2.9727  123.026   3.7664  122.491   4.9389  123.769   5.8227  190.709   3.8562  191.593   4.5253 -0.8845520 5.945495 
1 1 1    2   21    9 o  245.865   2.9550  203.667   4.8787  206.876   6.9584  200.565   6.8421  247.769   4.1819  243.962   4.1761 3.806976 5.910007 
1 1 1    2   21   10 o  139.489   2.6160   65.593   2.4479   63.554   3.5086   67.527   3.4169  137.363   3.8034  141.615   3.5927 -4.251617 5.231945 
1 1 1    2   21   11 o  166.078   3.3136   93.037   3.6936   92.664   5.1317   93.439   5.3206  165.745   4.6103  166.411   4.7608 -0.6662140 6.627225 
1 1 1    2   21   12 o   38.100   5.6026   5.1104   1.3868   5.5960   1.9943   4.6556   1.9299   39.915   7.7189   36.284   8.1224 3.631264 11.20514 
1 1 1    2   21   13 o  126.905   4.4600   54.456   3.7954   51.763   5.1979   57.533   5.5548  123.562   6.2640  130.249   6.3504 -6.687286 8.919969 
1 1 1    2   21   14 o  150.630   4.6237   76.931   4.6755   76.996   6.5247   76.863   6.7033  150.715   6.4464  150.545   6.6302 0.1702118 9.247449 
1 1 1    2   21   15 o   47.099   7.2364   7.7249   2.0689   8.3299   3.8177   7.4733   2.4618   48.066   11.892   46.133   8.2487 1.932747 14.47274 
1 1 1    2   21   16 f   90.394   5.0718   28.806   2.7397   25.492   5.0718   30.172   3.2556   86.308   8.7502   94.481   5.1309 -8.173203 10.14353 
1 1 1    2   21   17 o  130.766   5.6430   59.381   4.8278   52.951   7.4849   63.962   6.3176  124.325   8.9646  137.208   6.8562 -12.88251 11.28591 
1 1 1    2   21   18 o   74.837   5.6362   18.130   2.5064   21.288   5.0203   17.081   2.8928   78.694   9.4994   70.980   6.0685 7.713814 11.27236 
1 1 1    2   21   19 o   37.662   7.6700   5.6024   2.0608   1.3599   4.4135   6.7853   2.3305   31.468   12.955   43.857   8.2145 -12.38850 15.34006 
1 1 1    2   21   20 o  283.791   6.0377  276.738   11.499  269.798   16.427  283.405   16.102  280.157   8.7311  287.426   8.3418 -7.268433 12.07550 
1 1 1    2   21   21 o   98.368   4.9171   31.687   2.9589   36.366   5.6230   29.895   3.4796  102.880   8.1385   93.855   5.5206 9.025032 9.834260 
1 1 1    2   21   22 o  163.806   4.2799   89.110   3.8761   95.347   8.4514   87.449   4.3619  166.727   7.5480  160.885   4.0371 5.841446 8.559818 
1 1 1    2   21   23 o  228.349   4.6069  176.960   5.8866  180.839   12.470  175.847   6.6775  228.801   8.1154  227.897   4.3629 0.9041290 9.213888 
1 1 1    2   21   24 o   24.307   7.0047   1.2100   1.5338  -0.7835   3.7695   1.6055   1.6790   25.352   11.217   23.261   8.3936 2.091047 14.00948 
1 1 1    2   21   25 o   30.844   7.8352   1.9233   1.5442   5.6376   4.1754   1.3348   1.6621   39.544   13.299   22.144   8.2881 17.40003 15.67048 
1 1 1    2   22    0 o  114.614   4.3693   44.062   3.2543   42.134   4.1190   47.266   5.3089  111.434   5.5351  117.794   6.7620 -0.000000 0.000000 
1 1 1    2   22    1 o   35.682   4.1572   4.4360   0.9574   3.6395   1.3793   5.1766   1.3300   32.202   6.5997   39.161   5.0570 -6.958916 8.314344 
1 1 1    2   22    2 f   23.565   5.2056   1.8726   0.9289   2.2695   1.2568   1.3949   1.3789   25.493   7.0858   21.636   7.6280 3.857407 10.41123 
1 1 1    2   22    3 o  131.687   2.5233   58.356   2.2307   59.358   3.2098   57.420   3.1022  132.777   3.5997  130.597   3.5370 2.179749 5.046652 
1 1 1    2   22    4 o   20.778   5.5334   1.0574   1.0606   1.3926   1.4776   0.7012   1.5233   21.968   7.8801   19.588   7.7705 2.379799 11.06690 
1 1 1    2   22    5 o  151.613   3.1864   77.628   3.2250   76.527   4.8130   78.524   4.3446  150.598   4.7589  152.627   4.2386 -2.029099 6.372852 
1 1 1    2   22    6 o  126.220   2.5207   53.557   2.1323   54.904   3.1332   52.396   2.9102  127.687   3.6538  124.753   3.4736 2.933411 5.041463 
1 1 1    2   22    7 o  192.022   2.6892  124.309   3.4636  121.188   4.9838  127.224   4.8170  189.672   3.9126  194.372   3.6902 -4.699646 5.378313 
1 1 1    2   22    8 o  133.824   2.6217   60.256   2.3518   61.175   3.4431   59.451   3.2200  134.770   3.8042  132.878   3.6084 1.892212 5.243304 
1 1 1    2   22    9 o   26.459   5.6573   2.4002   1.0964   2.0737   1.5598   2.7192   1.5415   25.035   8.1179   27.883   7.8818 -2.847992 11.31470 
1 1 1    2   22   10 o  124.177   2.6976   52.057   2.2454   49.759   3.2275   54.213   3.1259  121.500   3.9555  126.854   3.6693 -5.354851 5.395286 
1 1 1    2   22   11 o   58.180   3.4042   11.429   1.3296   11.310   1.9008   11.542   1.8605   57.879   4.8901   58.481   4.7371 -0.6023750 6.808320 
1 1 1    2   22   12 o   85.164   4.3042   24.373   2.3594   25.269   3.9784   23.886   2.9304   86.259   6.8677   84.069   5.1904 2.189819 8.608449 
1 1 1    2   22   13 o   86.166   5.0850   25.565   2.9000   27.709   3.8974   22.906   4.3407   90.375   6.4215   81.957   7.8864 8.417770 10.17007 
1 1 1    2   22   14 o  290.467   5.0016  285.706   9.1818  283.478   11.211  290.245   16.002  289.355   5.7693  291.580   8.1719 -2.225525 10.00323 
1 1 1    2   22   15 o   83.050   3.7589   23.327   2.0964   23.398   2.9765   23.256   2.9532   83.175   5.3287   82.924   5.3030 0.2502823 7.517784 
1 1 1    2   22   16 o   24.239   7.2246   0.6398   1.7002  -0.3237   3.8256   0.8769   1.8979   26.683   11.563   21.794   8.6648 4.888664 14.44923 
1 1 1    2   22   17 o  120.784   5.6361   50.110   4.5207   48.412   6.8580   51.414   6.0117  118.786   8.5968  122.782   7.2908 -3.996368 11.27211 
1 1 1    2   22   18 o  146.037   4.6456   73.283   4.1950   70.675   7.5121   74.465   5.0570  143.744   7.7817  148.330   5.0766 -4.585861 9.291237 
1 1 1    2   22   19 o   72.938   6.3840   19.405   2.8512   15.546   4.8950   21.387   3.5077   66.666   10.933   79.209   6.5941 -12.54342 12.76797 
1 1 1    2   22   20 o  191.761   4.8299  124.135   5.7136  129.528   10.475  121.851   6.8169  194.051   8.0380  189.470   5.3574 4.580734 9.659768 
1 1 1    2   22   21 o  109.072   5.0437   41.383   3.4197   39.232   6.0304   42.402   4.1518  106.495   8.4319  111.649   5.5372 -5.153595 10.08747 
1 1 1    2   22   22 o   28.943   6.7880   2.9910   1.3587   0.3768   3.6780   3.4041   1.4621   27.022   11.517   30.864   7.1878 -3.841747 13.57609 
1 1 1    2   22   23 o  133.712   4.3193   58.589   3.1640   66.055   7.0629   56.715   3.5390  138.054   7.6180  129.369   4.0734 8.685181 8.638695 
1 1 1    2   23    0 o  154.610   4.3930   80.876   4.4859   80.103   5.8790   81.954   6.9404  153.835   5.7084  155.384   6.6790 -0.000000 0.000000 
1 1 1    2   23    1 o  118.067   2.4949   46.978   1.9753   46.394   2.8625   47.509   2.7293  117.356   3.6320  118.779   3.4215 -1.423187 4.989803 
1 1 1    2   23    2 o  128.975   2.5234   56.036   2.1843   55.886   3.1427   56.177   3.0382  128.801   3.6332  129.150   3.5029 -0.3485260 5.046843 
1 1 1    2   23    3 o  293.782   3.1872  291.363   6.2861  286.423   8.9556  296.160   8.8257  291.304   4.5778  296.260   4.4359 -4.956573 6.374441 
1 1 1    2   23    4 o  146.198   3.1816   71.773   3.1026   75.056   4.7105   69.258   4.1234  149.103   4.7042  143.294   4.2848 5.808868 6.363136 
1 1 1    2   23    5 o  137.805   3.1523   63.922   2.8941   65.176   4.3970   62.964   3.8442  138.956   4.7118  136.653   4.1888 2.303329 6.304535 
1 1 1    2   23    6 o  188.794   2.7043  119.883   3.4258  126.618   4.9559  113.719   4.7410  193.867   3.8065  183.721   3.8425 10.14612 5.408695 
1 1 1    2   23    7 o  226.080   2.8799  172.200   4.3706  174.899   6.2935  169.686   6.0742  227.782   4.1142  224.379   4.0310 3.402969 5.759840 
1 1 1    2   23    8 o  312.321   3.3456  329.235   7.0162  335.230   10.027  323.485   9.8209  315.103   4.7385  309.539   4.7243 5.563904 6.691213 
1 1 1    2   23    9 o   94.889   2.7650   30.335   1.7598   30.630   2.5594   30.071   2.4235   95.318   3.9983   94.460   3.8203 0.8576126 5.530041 
1 1 1    2   23   10 o  145.350   2.7140   71.191   2.6485   71.614   3.7970   70.789   3.6960  145.766   3.8788  144.934   3.7972 0.8309937 5.428070 
1 1 1    2   23   11 o   97.820   2.8150   32.207   1.8478   33.803   2.6745   30.750   2.5559  100.135   3.9771   95.506   3.9849 4.628891 5.630003 
1 1 1    2   23   12 o   59.366   4.2064   11.975   1.6722   12.634   2.3249   11.268   2.4070   61.088   5.6671   57.644   6.2176 3.443619 8.412786 
1 1 1    2   23   13 f   85.951   4.9371   25.496   2.8055   29.375   3.8710   21.203   4.0718   93.058   6.1941   78.845   7.6900 14.21318 9.874298 
1 1 1    2   23   14 o   94.436   3.6886   29.584   2.3162   25.574   3.0369   35.160   3.5813   86.938   5.2014  101.934   5.2316 -14.99592 7.377279 
1 1 1    2   23   15 o  128.930   4.0936   55.926   3.4267   58.278   5.6678   54.571   4.3019  130.886   6.4481  126.974   5.0449 3.912201 8.187121 
1 1 1    2   23   16 o   46.965   8.2074   7.6162   2.5317   10.025   4.1256   6.1613   3.2064   52.558   11.958   41.372   11.245 11.18527 16.41486 
1 1 1    2   23   17 o   32.118   8.4769   2.8443   2.4497   3.6648   3.6861   2.1953   3.2784   34.413   12.434   29.823   11.525 4.589142 16.95374 
1 1 1    2   23   18 o  168.595   4.6576   98.143   4.8515   94.023   8.6806  100.015   5.8505  165.438   7.8131  171.751   5.0723 -6.313477 9.315179 
1 1 1    2   23   19 o  123.030   4.9458   52.040   3.6812   51.540   6.8811   52.240   4.3571  122.058   8.3946  124.003   5.2321 -1.945374 9.891588 
1 1 1    2   23   20 o  101.365   5.1089   36.376   3.1876   32.666   5.6285   38.128   3.8676   96.917   8.6477  105.814   5.4426 -8.897026 10.21788 
1 1 1    2   23   21 o   99.113   4.9757   33.066   3.0170   35.874   5.6565   31.950   3.5667  101.472   8.3006   96.753   5.4892 4.719749 9.951438 
1 1 1    2   24    0 o   37.634   9.2342   5.5708   2.0212   5.5708   2.0212   0.0000   0.0000   37.634   9.2342   37.634   9.2342 -0.000000 0.000000 
1 1 1    2   24    1 o  139.703   3.0920   66.018   2.8934   61.905   4.1489   69.913   4.0371  135.427   4.5618  143.980   4.1752 -8.552994 6.184010 
1 1 1    2   24    2 o   96.718   2.7236   31.646   1.7544   30.529   2.6307   32.542   2.3543   95.149   4.1169   98.288   3.5668 -3.138672 5.447114 
1 1 1    2   24    3 o  120.193   2.8731   48.747   2.2968   48.990   3.0486   48.429   3.4929  120.574   3.7649  119.812   4.3411 0.7618713 5.746242 
1 1 1    2   24    4 o   59.564   4.2628   12.195   1.6083   11.483   2.7364   12.571   1.9878   58.123   7.0102   61.006   4.8519 -2.883396 8.525511 
1 1 1    2   24    5 o   69.790   2.9640   16.414   1.3847   16.576   2.0466   16.278   1.8805   70.094   4.3476   69.485   4.0299 0.6091080 5.928036 
1 1 1    2   24    6 o  105.109   2.6270   36.927   1.8468   41.375   2.7547   33.296   2.4891  110.813   3.7017   99.406   3.7285 11.40706 5.253972 
1 1 1    2   24    7 o  126.775   2.6185   53.997   2.2250   56.637   3.2733   51.729   3.0337  129.641   3.7597  123.909   3.6456 5.731369 5.236962 
1 1 1    2   24    8 o   50.825   3.7625   8.5183   1.2649   10.919   1.9578   6.7981   1.6571   56.832   5.1297   44.819   5.5056 12.01277 7.525008 
1 1 1    2   24    9 o   53.800   3.5945   9.8210   1.2939   9.0433   1.8552   10.558   1.8055   51.700   5.3433   55.901   4.8095 -4.201359 7.188975 
1 1 1    2   24   10 o  199.440   2.8430  133.953   3.8045  141.927   5.4938  126.605   5.2736  205.142   3.9877  193.739   4.0532 11.40280 5.685988 
1 1 1    2   24   11 f  105.627   4.0255   38.999   2.7176   42.301   3.4487   33.588   4.4140  111.888   4.5897   99.367   6.6146 12.52126 8.050964 
1 1 1    2   24   12 o  145.070   3.2548   71.056   3.1665   72.609   4.6220   69.682   4.3468  146.542   4.6965  143.597   4.5075 2.945236 6.509532 
1 1 1    2   24   13 o   35.177   5.5440   4.3119   1.2752   3.5057   1.6992   5.3515   1.9295   31.418   8.0246   38.937   7.6518 -7.518744 11.08801 
1 1 1    2   24   14 o   54.686   4.6538   10.426   1.6683   12.396   2.2934   8.2122   2.4314   60.407   5.6534   48.965   7.3939 11.44185 9.307572 
1 1 1    2   24   15 o   56.062   4.7386   10.992   1.7219   14.126   2.4227   7.7930   2.4477   64.477   5.5951   47.648   7.6493 16.82902 9.477146 
1 1 1    2   24   16 o   69.882   6.1301   17.017   2.8531   14.954   4.1054   18.943   3.9679   65.597   9.3193   74.167   7.9664 -8.570168 12.26018 
1 1 1    2   24   17 f  212.323   4.6556  149.751   6.1913  167.068   11.208  142.146   7.4274  220.237   7.5778  204.410   5.4106 15.82716 9.311160 
1 1 1    2   24   18 o   82.930   5.7483   24.810   2.7675   21.800   5.3230   25.925   3.2399   78.644   10.078   87.216   5.5314 -8.572258 11.49662 
1 1 1    2   24   19 o   23.556   6.8989   0.7730   1.7528  -1.8125   3.4676   1.6603   2.0314   22.623   10.316   24.490   9.1634 -1.866232 13.79777 
1 1 1    2   25    0 o   41.699   7.8746   6.4657   1.9758   6.4657   1.9758   0.0000   0.0000   41.699   7.8746   41.699   7.8746 -0.000000 0.000000 
1 1 1    2   25    1 o  207.587   3.3444  145.563   4.6621  146.787   6.6307  144.367   6.5564  208.448   4.7367  206.726   4.7226 1.721771 6.688701 
1 1 1    2   25    2 o   78.429   2.9155   20.655   1.5189   21.379   2.3440   20.132   1.9942   79.584   4.3858   77.275   3.8427 2.308952 5.831055 
1 1 1    2   25    3 o  102.749   3.2719   35.536   2.2463   36.827   3.3748   34.509   3.0098  104.395   4.8137  101.104   4.4328 3.290970 6.543809 
1 1 1    2   25    4 o   76.042   3.4693   19.572   1.7465   19.403   2.7011   19.693   2.2895   75.717   5.3120   76.368   4.4641 -0.6506500 6.938656 
1 1 1    2   25    5 o  153.757   2.9480   80.494   2.9550   76.716   4.7308   82.911   3.7839  150.673   4.6753  156.842   3.5924 -6.168884 5.896070 
1 1 1    2   25    6 o  150.998   2.6693   76.905   2.7037   76.676   3.9154   77.115   3.7381  150.766   3.8670  151.229   3.6807 -0.4634857 5.338645 
1 1 1    2   25    7 o   79.711   2.8769   21.298   1.5264   22.521   2.3447   20.399   2.0108   81.660   4.2755   77.762   3.8505 3.898537 5.753786 
1 1 1    2   25    8 o  166.604   2.7093   93.677   3.0247   92.771   4.4142   94.479   4.1529  165.818   3.9640  167.390   3.6943 -1.571655 5.418534 
1 1 1    2   25    9 f  140.075   2.7145   66.143   2.5503   66.807   3.7093   65.548   3.5122  140.727   3.9248  139.423   3.7511 1.304642 5.429073 
1 1 1    2   25   10 o  132.781   3.2220   59.599   2.8723   61.637   4.1119   57.657   4.0139  135.002   4.5354  130.561   4.5778 4.441025 6.444075 
1 1 1    2   25   11 o   31.296   6.4839   3.4651   1.4518   3.2885   2.0661   3.6373   2.0404   30.622   9.2596   31.970   9.0788 -1.347626 12.96787 
1 1 1    2   25   12 o   74.346   3.2815   18.705   1.6379   18.485   2.2842   18.938   2.3500   73.900   4.6025   74.791   4.6787 -0.8908539 6.562995 
1 1 1    2   25   13 o  118.687   2.8404   47.525   2.2608   49.230   3.3047   46.026   3.0998  120.672   4.0779  116.703   3.9551 3.969276 5.680823 
1 1 1    2   25   14 o   67.915   3.4035   15.660   1.5509   16.337   2.1856   14.974   2.2012   69.413   4.6886   66.418   4.9348 2.994415 6.807040 
1 1 1    2   25   15 o   89.252   6.0197   27.627   3.6047   26.285   4.9751   29.110   5.2301   86.974   8.5176   91.530   8.5085 -4.556587 12.03931 
1 1 1    2   25   16 o   51.231   7.3838   8.5677   2.4545   14.332   4.1679   5.5072   3.0371   63.750   9.7352   38.711   11.104 25.03913 14.76761 
1 1 1    2   25   17 o   64.768   5.6700   14.966   2.2515   13.667   4.0141   15.562   2.7196   62.157   9.6162   67.378   6.0102 -5.220730 11.33996 
1 1 1    2   26    0 o   86.934   4.7809   25.881   2.6307   25.547   3.2684   26.494   4.4330   86.444   5.6865   87.423   7.6872 -0.000000 0.000000 
1 1 1    2   26    1 o   77.309   3.2802   20.295   1.6948   18.229   2.4166   22.296   2.3776   73.387   4.9033   81.231   4.3584 -7.843811 6.560336 
1 1 1    2   26    2 o  157.571   2.6575   83.827   2.8058   82.948   4.0960   84.605   3.8514  156.765   3.8906  158.378   3.6211 -1.612869 5.314953 
1 1 1    2   26    3 o   58.889   4.5672   10.383   1.6507   15.631   3.2440   8.5498   1.9175   67.609   7.1446   50.168   5.6914 17.44159 9.134403 
1 1 1    2   26    4 o  142.208   3.0866   68.285   2.8166   68.793   4.7494   68.010   3.4982  142.465   4.9641  141.952   3.6695 0.5131836 6.173159 
1 1 1    2   26    5 o   39.430   4.1427   5.2244   1.0849   5.7249   1.6903   4.8738   1.4147   40.990   6.1403   37.870   5.5627 3.119946 8.285321 
1 1 1    2   26    6 o  179.117   2.7262  108.201   3.2748  110.948   4.7817  105.775   4.4942  181.235   3.9287  176.998   3.7809 4.236771 5.452490 
1 1 1    2   26    7 o  211.986   2.8704  151.587   4.0830  159.628   5.9081  144.235   5.6491  217.363   4.0474  206.610   4.0713 10.75354 5.740806 
1 1 1    2   26    8 o   81.484   2.9127   22.358   1.5902   23.676   2.3488   21.243   2.1607   83.685   4.1794   79.283   4.0580 4.401810 5.825363 
1 1 1    2   26    9 o   48.255   4.0038   8.0452   1.2631   7.3316   1.9776   8.5370   1.6416   46.337   6.3550   50.173   4.8719 -3.836498 8.007554 
1 1 1    2   26   10 f  241.318   3.6435  197.880   5.9009  197.028   8.4884  198.677   8.2090  240.762   5.2498  241.875   5.0537 -1.112778 7.287001 
1 1 1    2   26   11 o   85.171   3.2408   24.791   1.8288   25.952   2.4318   23.279   2.7746   87.562   4.1353   82.780   4.9909 4.782280 6.481526 
1 1 1    2   26   12 o  198.525   2.8900  133.532   3.8502  128.963   5.4800  137.986   5.4107  195.130   4.1818  201.919   3.9901 -6.788467 5.779963 
1 1 1    2   26   13 o   98.332   2.9785   32.766   1.9664   33.495   2.8213   32.077   2.7422   99.392   4.2267   97.271   4.1979 2.121017 5.957073 
1 1 1    2   26   14 o   53.286   3.8070   9.7261   1.3565   8.7691   1.9283   10.664   1.9088   50.634   5.6706   55.938   5.0810 -5.303921 7.613984 
1 1 1    2   27    0 o   58.321   5.9249   11.364   2.0116   10.106   2.3695   14.610   3.8063   53.297   6.9463   63.345   9.6004 -0.000000 0.000000 
1 1 1    2   27    1 o  166.649   3.1796   94.031   3.5568   98.229   5.0957   90.042   4.9668  170.288   4.4558  163.011   4.5370 7.276321 6.359136 
1 1 1    2   27    2 o  148.345   4.1543   74.115   3.7339   77.187   7.0568   72.920   4.4003  149.978   7.0063  146.712   4.4661 3.266403 8.308657 
1 1 1    2   27    3 o   58.934   4.6430   12.237   1.6326   11.105   3.0478   12.693   1.9333   56.691   8.0054   61.177   4.7057 -4.486420 9.286002 
1 1 1    2   27    4 f  108.798   2.6310   39.964   1.9169   40.475   2.8272   39.529   2.6079  109.417   3.8475  108.179   3.5896 1.238312 5.262034 
1 1 1    2   27    5 o  144.118   2.6556   69.966   2.5641   73.603   3.7886   66.892   3.4831  147.545   3.8236  140.692   3.6864 6.853226 5.311241 
1 1 1    2   27    6 o  156.352   2.9610   81.989   3.0419   86.541   4.8877   79.112   3.8862  159.738   4.5562  152.965   3.7830 6.773758 5.922056 
1 1 1    2   27    7 o   98.846   2.7539   32.943   1.8248   35.155   2.6783   31.026   2.4930  101.928   3.9127   95.763   3.8765 6.165398 5.507841 
1 1 1    2   27    8 o  137.637   2.9636   63.806   2.6800   66.104   4.2898   62.334   3.4322  139.534   4.5778  135.739   3.7651 3.795105 5.927274 
1 1 1    2   27    9 o   92.638   3.2876   29.059   2.0400   30.615   3.0206   27.755   2.7661   94.887   4.7402   90.390   4.5567 4.497292 6.575188 
1 1 1    2   27   10 o   73.425   3.6041   18.231   1.7684   20.955   2.6239   15.963   2.3938   78.436   4.9813   68.414   5.2101 10.02266 7.208171 
1 1 1    3    0    1 o  301.043   5.2197  305.166   10.538  302.105   14.894  308.235   14.912  299.525   7.4147  302.562   7.3486 -0.000000 0.000000 
1 1 1    3    0    2 o  123.047   4.0573   50.766   3.2672   49.147   4.1854   53.290   5.2276  120.620   5.1886  125.473   6.2390 -0.000000 0.000000 
1 1 1    3    0    3 o   27.276   5.3310   3.0716   0.8677   2.1602   1.2113   4.0320   1.2434   21.545   8.6260   33.008   6.2666 -0.000000 0.000000 
1 1 1    3    0    4 o  278.706   5.0208  261.502   9.3835  259.883   13.281  263.116   13.259  277.840   7.1285  279.572   7.0723 -0.000000 0.000000 
1 1 1    3    0    5 f  503.404   7.7565  853.213   26.195  853.076   37.056  853.350   37.033  503.363   10.974  503.445   10.965 -0.000000 0.000000 
1 1 1    3    0    6 o  585.310   8.8456  1154.29   34.727  1182.19   49.138  1126.45   49.085  592.409   12.363  578.211   12.654 -0.000000 0.000000 
1 1 1    3    0    7 o   87.920   3.7621   26.241   2.2013   27.517   3.1468   25.018   3.0805   90.049   5.2443   85.791   5.3956 -0.000000 0.000000 
1 1 1    3    0    8 f  291.712   5.2815  286.900   10.325  275.572   14.616  298.181   14.587  285.929   7.6241  297.495   7.3111 -0.000000 0.000000 
1 1 1    3    0    9 o   13.734   5.8162   0.6495   0.9584   0.7168   1.3409   0.5793   1.3704   13.938   8.2626   13.530   8.1879 -0.000000 0.000000 
1 1 1    3    0   10 o   27.277   10.060   3.3532   1.7068   0.0000   0.0000   3.3532   1.7068   27.277   10.060   27.277   10.060 -0.000000 0.000000 
1 1 1    3    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   12 o  307.326   7.8796  318.365   16.239  318.365   16.239   0.0000   0.0000  307.326   7.8796  307.326   7.8796 -0.000000 0.000000 
1 1 1    3    0   13 f  252.218   5.0090  214.405   8.4675  220.565   12.067  208.430   11.885  255.801   7.0363  248.635   7.1310 -0.000000 0.000000 
1 1 1    3    0   14 o  400.006   6.6626  539.327   17.874  535.424   25.402  543.154   25.155  398.557   9.5025  401.455   9.3416 -0.000000 0.000000 
1 1 1    3    0   15 o  141.259   4.6367   67.507   4.3704   72.199   6.2213   62.935   6.1409  146.167   6.3652  136.351   6.7439 -0.000000 0.000000 
1 1 1    3    0   16 f  338.046   6.0229  384.893   13.652  381.083   19.394  388.636   19.221  336.375   8.5980  339.717   8.4365 -0.000000 0.000000 
1 1 1    3    0   17 o  320.322   5.8682  345.575   12.604  346.976   17.943  344.211   17.707  320.959   8.3373  319.684   8.2603 -0.000000 0.000000 
1 1 1    3    0   18 o  442.994   7.2648  660.954   21.586  669.603   30.665  652.459   30.391  445.873   10.253  440.114   10.295 -0.000000 0.000000 
1 1 1    3    0   19 f   23.634   9.4155   2.4464   2.3052   1.7627   3.3250   3.0793   3.1989   21.919   13.003   25.349   13.621 -0.000000 0.000000 
1 1 1    3    0   20 o   40.435   9.2910   7.0685   2.2440   7.5982   3.0300   6.4252   3.3394   43.269   12.053   37.602   14.143 -0.000000 0.000000 
1 1 1    3    0   21 f   28.570   7.0262   4.1525   1.6043   0.4815   2.8708   5.8194   1.9345   17.932   11.294   39.209   8.3611 -0.000000 0.000000 
1 1 1    3    0   22 o  182.582   7.4632  112.728   9.1164   0.0000   0.0000  112.728   9.1164  182.582   7.4632  182.582   7.4632 -0.000000 0.000000 
1 1 1    3    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   25 o   37.037   8.6946   6.1399   2.3110   9.6338   3.2522   2.5762   3.2845   50.198   11.022   23.876   13.450 -0.000000 0.000000 
1 1 1    3    0   26 o  265.051   5.5832  237.570   9.9096  226.624   14.029  248.470   14.000  258.896   8.0866  271.206   7.7004 -0.000000 0.000000 
1 1 1    3    0   27 o  110.751   4.5477   42.139   3.3161   38.067   4.9169   45.536   4.4912  105.613   7.0030  115.888   5.8039 -0.000000 0.000000 
1 1 1    3    0   28 o   60.682   9.0683   13.240   3.4524   13.240   3.4524   0.0000   0.0000   60.682   9.0683   60.682   9.0683 -0.000000 0.000000 
1 1 1    3    0   29 o  123.919   7.7414   52.448   6.3848   52.448   6.3848   0.0000   0.0000  123.919   7.7414  123.919   7.7414 -0.000000 0.000000 
1 1 1    3    0   30 o   58.800   12.100   13.123   4.2205   13.123   4.2205   0.0000   0.0000   58.800   12.100   58.800   12.100 -0.000000 0.000000 
1 1 1    3    0   31 o  136.019   7.8169   63.195   7.0865   63.195   7.0865   0.0000   0.0000  136.019   7.8169  136.019   7.8169 -0.000000 0.000000 
1 1 1    3    0   32 o   30.273   15.152   4.6527   3.7653   4.6527   3.7653   0.0000   0.0000   30.273   15.152   30.273   15.152 -0.000000 0.000000 
1 1 1    3    0   33 f   22.786   13.708   1.8431   3.7961   1.8431   3.7961   0.0000   0.0000   22.786   13.708   22.786   13.708 -0.000000 0.000000 
1 1 1    3    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   35 f   20.677   10.901   2.1187   2.0158   2.1187   2.0158   0.0000   0.0000   20.677   10.901   20.677   10.901 -0.000000 0.000000 
1 1 1    3    0   36 o  142.328   5.6495   68.767   5.3806   68.767   5.3806   0.0000   0.0000  142.328   5.6495  142.328   5.6495 -0.000000 0.000000 
1 1 1    3    0   37 o  137.138   4.9976   63.786   4.5888   63.786   4.5888   0.0000   0.0000  137.138   4.9976  137.138   4.9976 -0.000000 0.000000 
1 1 1    3    1    0 o   84.165   4.8618   24.034   2.7270   0.0000   0.0000   24.034   2.7270   84.165   4.8618   84.165   4.8618 -0.000000 0.000000 
1 1 1    3    1    1 o   72.785   2.3989   17.808   1.1715   16.944   1.6587   18.669   1.6548   71.020   3.4776   74.549   3.3054 -3.528793 4.797859 
1 1 1    3    1    2 o  440.846   4.8868  653.620   14.467  645.050   20.454  662.198   20.465  437.950   6.9546  443.742   6.8672 -5.791687 9.773677 
1 1 1    3    1    3 o  135.086   2.5974   61.304   2.3559   62.678   3.3346   59.934   3.3290  136.598   3.6350  133.573   3.7111 3.025284 5.194745 
1 1 1    3    1    4 o  439.713   4.8909  649.940   14.442  655.361   20.427  644.523   20.422  441.548   6.8888  437.878   6.9445 3.670013 9.781713 
1 1 1    3    1    5 o  252.874   3.3611  214.820   5.7077  217.080   8.0808  212.571   8.0629  254.201   4.7335  251.546   4.7729 2.654877 6.722107 
1 1 1    3    1    6 o  181.211   2.9129  110.320   3.5444  108.058   5.0088  112.589   5.0162  179.349   4.1585  183.073   4.0800 -3.723541 5.825760 
1 1 1    3    1    7 o  148.200   2.7646   73.792   2.7515   73.890   3.8829   73.693   3.8996  148.299   3.8988  148.101   3.9208 0.1984253 5.529268 
1 1 1    3    1    8 o  238.874   3.3351  191.901   5.3465  201.123   7.5907  182.822   7.5319  244.577   4.6214  233.170   4.8099 11.40614 6.670297 
1 1 1    3    1    9 o   17.868   4.3823   0.9673   0.6363   0.8732   1.0040   1.0305   0.8226   17.827   6.4815   17.910   5.8997 -0.8366394E-01 8.764515 
1 1 1    3    1   10 o  385.910   6.3933  503.788   16.569  500.221   23.370  507.394   23.494  384.534   9.0498  387.286   9.0331 -2.752533 12.78656 
1 1 1    3    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   12 o  192.792   4.4957  125.107   5.8192  121.483   8.2084  128.768   8.2510  189.980   6.4336  195.604   6.2811 -5.624680 8.991330 
1 1 1    3    1   13 f  184.226   3.1482  114.070   3.8942  110.809   5.4557  117.456   5.5602  181.542   4.4749  186.910   4.4296 -5.367798 6.296488 
1 1 1    3    1   14 o  147.059   3.0809   72.649   3.0419   70.436   4.2534   74.965   4.3521  144.768   4.3750  149.351   4.3391 -4.582840 6.161819 
1 1 1    3    1   15 o  172.604   3.9772  101.580   4.3389  104.564   5.3466   95.823   7.4256  176.404   4.5132  168.805   6.5502 7.599014 7.954464 
1 1 1    3    1   16 o  407.116   4.7891  557.277   13.093  562.183   18.527  552.382   18.507  408.908   6.7467  405.324   6.7988 3.583984 9.578159 
1 1 1    3    1   17 o  526.105   5.8337  931.436   20.610  942.918   29.163  919.979   29.132  529.351   8.2034  522.859   8.2964 6.491211 11.66731 
1 1 1    3    1   18 o  478.978   7.7234  773.143   24.828  809.021   35.250  737.823   34.975  490.038   10.711  467.917   11.130 22.12097 15.44687 
1 1 1    3    1   19 f   91.134   3.7878   27.921   2.3179   27.579   3.2939   28.258   3.2623   90.579   5.4149   91.689   5.2981 -1.109932 7.575659 
1 1 1    3    1   20 o  186.112   3.5244  116.752   4.3937  123.291   6.1223  109.807   6.3093  191.509   4.7603  180.714   5.1987 10.79532 7.048875 
1 1 1    3    1   21 f  339.331   4.3355  387.372   9.8776  398.290   14.013  376.590   13.925  344.090   6.0642  334.571   6.1975 9.518555 8.670905 
1 1 1    3    1   22 o  223.919   3.8022  168.841   5.6941  169.991   7.7242  167.472   8.4268  224.778   5.1169  223.061   5.6253 1.717224 7.604429 
1 1 1    3    1   23 o   60.270   9.0385   12.271   3.6584   12.271   3.6584   0.0000   0.0000   60.270   9.0385  ?   ?       ?      ? 
1 1 1    3    1   24 o  272.557   5.6143  251.324   10.264  236.597   14.499  266.117   14.531  264.496   8.1624  280.619   7.7107 -16.12332 11.22851 
1 1 1    3    1   25 o  261.070   4.0130  230.506   7.0118  215.527   10.112  244.377   9.7312  252.823   5.9556  269.316   5.3804 -16.49269 8.026070 
1 1 1    3    1   26 f  250.182   6.0569  211.115   10.177   0.0000   0.0000  211.115   10.177  ?   ?   250.182   6.0569      ?      ? 
1 1 1    3    1   27 o   25.480   6.8749   1.5014   1.6705  -0.0019   2.7956   2.3364   2.0834   23.558   10.041   27.402   9.3935 -3.844292 13.74974 
1 1 1    3    1   28 o  161.624   4.2793   87.328   4.3575   90.954   7.6919   85.615   5.2879  163.901   6.9881  159.346   4.9414 4.554840 8.558643 
1 1 1    3    1   29 f  195.328   5.4202  129.691   7.0905  118.092   9.9824  141.502   10.073  186.414   7.9738  204.241   7.3439 -17.82655 10.84035 
1 1 1    3    1   30 o  137.630   5.3766   64.569   4.9560   60.615   7.1157   68.294   6.9066  133.450   7.9397  141.809   7.2521 -8.358978 10.75325 
1 1 1    3    1   31 o  129.425   5.3958   56.820   4.6752   63.550   6.8359   50.905   6.4083  136.640   7.4495  122.211   7.8080 14.42892 10.79164 
1 1 1    3    1   32 o   36.326   7.9934   4.4342   2.0132   4.7015   3.7891   4.3291   2.3763   37.671   12.669   34.981   9.7504 2.689884 15.98678 
1 1 1    3    1   33 o   51.946   8.9210   9.7861   3.0761   9.6862   4.5141   9.8728   4.2031   51.635   13.020   52.256   12.199 -0.6205063 17.84205 
1 1 1    3    1   34 o  117.011   8.4779   46.925   6.6620   0.0000   0.0000   46.925   6.6620  ?   ?   117.011   8.4779      ?      ? 
1 1 1    3    1   35 o   44.462   7.7183   7.3579   2.0939   7.8246   2.3939   5.8375   4.3203   47.850   7.4494   41.073   13.520 6.777142 15.43654 
1 1 1    3    1   36 o   92.556   4.4610   29.231   2.7673   31.612   3.9430   26.920   3.8849   96.319   6.0956   88.792   6.5150 7.526962 8.921976 
1 1 1    3    1   37 o   38.533   7.3988   5.4335   2.0245   7.0833   2.8320   3.7092   2.8952   44.101   9.8148   32.965   11.074 11.13605 14.79768 
1 1 1    3    2    0 o  442.223   9.8292  658.633   29.159   0.0000   0.0000  658.633   29.159  442.223   9.8292  442.223   9.8292 -0.000000 0.000000 
1 1 1    3    2    1 o  116.213   3.0443   44.844   2.2306   43.870   2.7068   46.906   3.9379  114.280   3.5269  118.146   4.9631 -3.866127 6.088622 
1 1 1    3    2    2 o   56.012   2.4819   10.543   0.9331   10.219   1.3240   10.863   1.3153   55.156   3.5745   56.867   3.4441 -1.711037 4.963729 
1 1 1    3    2    3 o  219.924   3.7605  162.453   5.2570  162.722   9.0367  162.315   6.4631  220.038   6.1154  219.811   4.3782 0.2274475 7.521069 
1 1 1    3    2    4 f  221.838   3.1277  165.322   4.6592  168.149   6.5969  162.508   6.5813  223.732   4.3906  219.945   4.4556 3.786148 6.255329 
1 1 1    3    2    5 o  555.944   5.9545  1039.47   22.231  1045.04   31.448  1033.92   31.432  557.432   8.4006  554.455   8.4413 2.976501 11.90909 
1 1 1    3    2    6 o   78.528   2.5592   20.713   1.3496   20.472   1.9027   20.958   1.9147   78.067   3.6291   78.988   3.6095 -0.9213028 5.118456 
1 1 1    3    2    7 o  119.273   2.6557   47.802   2.1264   46.132   2.9979   49.493   3.0166  117.175   3.8097  121.370   3.7009 -4.194931 5.311365 
1 1 1    3    2    8 o  254.645   3.4420  218.148   5.8862  218.504   8.3225  217.791   8.3262  254.853   4.8626  254.436   4.8728 0.4170227 6.883955 
1 1 1    3    2    9 o  213.514   3.8772  154.474   5.2614  150.834   8.9853  156.373   6.4905  211.471   6.3268  215.558   4.4836 -4.086792 7.754445 
1 1 1    3    2   10 o  165.850   4.0861   92.604   4.5502   90.238   6.3721   95.065   6.4998  163.688   5.7966  168.012   5.7606 -4.324310 8.172182 
1 1 1    3    2   11 o  253.530   4.3881  220.905   6.9875  229.546   8.5842  203.936   12.029  261.186   4.8939  245.873   7.2851 15.31284 8.776266 
1 1 1    3    2   12 o   94.639   4.2743   30.041   2.7113   27.577   3.7297   32.803   3.9483   90.533   6.1344   98.745   5.9539 -8.211639 8.548654 
1 1 1    3    2   13 f   32.117   6.0982   3.5183   1.3218   4.0562   2.1051   3.1682   1.6984   34.072   9.0479   30.162   8.1786 3.910080 12.19649 
1 1 1    3    2   14 o   86.571   3.3788   25.170   1.9576   22.417   2.7196   28.130   2.8202   81.659   4.9592   91.482   4.5904 -9.822571 6.757584 
1 1 1    3    2   15 o  690.394   10.360  1611.58   48.029  1583.90   67.768  1639.53   68.079  684.406   14.744  696.382   14.557 -11.97614 20.71947 
1 1 1    3    2   16 o  209.175   3.4658  146.883   4.8620  149.460   7.0881  144.593   6.6818  210.903   5.0044  207.447   4.7962 3.456741 6.931613 
1 1 1    3    2   17 o  450.683   5.1663  683.260   15.636  692.655   22.129  673.895   22.095  453.781   7.2615  447.584   7.3506 6.196899 10.33254 
1 1 1    3    2   18 o  394.205   5.7877  523.204   14.448  523.797   17.706  522.023   24.997  394.679   6.6800  393.732   9.4535 0.9473572 11.57539 
1 1 1    3    2   19 o  211.365   3.7282  150.506   5.2604  153.502   7.1024  146.864   7.8291  213.714   4.9486  209.017   5.5775 4.696960 7.456307 
1 1 1    3    2   20 o  528.144   5.8967  939.939   20.915  942.445   29.591  937.438   29.564  528.849   8.3319  527.439   8.3464 1.409729 11.79332 
1 1 1    3    2   21 f  173.798   3.3866  101.580   3.9511  104.741   5.5803   98.403   5.5952  176.513   4.7075  171.083   4.8698 5.430023 6.773138 
1 1 1    3    2   22 o  343.931   8.6898  399.516   20.071  399.516   20.071   0.0000   0.0000  343.931   8.6898  ?   ?       ?      ? 
1 1 1    3    2   23 f   99.232   4.8623   33.178   3.2396   34.134   4.6044   32.241   4.5589  100.650   6.8119   97.813   6.9402 2.836288 9.724602 
1 1 1    3    2   24 o  124.255   5.0612   52.065   4.2202   54.740   6.0981   49.606   5.8464  127.316   7.1322  121.194   7.1831 6.121590 10.12249 
1 1 1    3    2   25 o  135.623   4.4917   64.000   3.7394   57.137   6.6468   67.178   4.5230  129.995   7.6137  141.251   4.7681 -11.25627 8.983453 
1 1 1    3    2   26 o  271.582   5.0135  250.218   8.6997  245.812   14.713  252.587   10.788  269.475   8.1298  273.690   5.8692 -4.214935 10.02702 
1 1 1    3    2   27 f   99.426   4.5152   33.355   2.8290   33.438   4.9460   33.315   3.4489   99.424   7.4075   99.428   5.1651 -0.4188538E-02 9.030498 
1 1 1    3    2   28 o   75.725   5.2558   17.309   2.4353   24.885   4.7967   14.678   2.8267   85.568   8.3472   65.882   6.3888 19.68579 10.51159 
1 1 1    3    2   29 f  138.928   4.7246   64.508   4.2277   68.412   7.1542   62.412   5.2407  141.958   7.5043  135.897   5.7423 6.060547 9.449251 
1 1 1    3    2   30 o  239.137   5.6693  194.451   9.0984  204.460   13.116  185.167   12.632  245.081   7.9686  233.193   8.0662 11.88837 11.33854 
1 1 1    3    2   31 o  134.671   4.6830   59.888   4.0059   66.688   7.0562   56.654   4.8661  139.951   7.5076  129.390   5.6000 10.56044 9.366094 
1 1 1    3    2   32 o  116.781   4.9290   47.441   3.6179   43.096   6.1824   49.703   4.4615  112.351   8.1938  121.210   5.4809 -8.858482 9.857939 
1 1 1    3    2   33 o   57.350   8.1556   11.231   3.1411   0.0000   0.0000   11.231   3.1411  ?   ?    57.350   8.1556      ?      ? 
1 1 1    3    2   34 o  180.496   7.8283  111.371   9.4892   0.0000   0.0000  111.371   9.4892  ?   ?   180.496   7.8283      ?      ? 
1 1 1    3    2   35 o   40.193   9.4905   5.5471   3.0064   5.5597   4.1742   5.5335   4.3336   40.137   13.293   40.250   13.549 -0.1122971 18.98097 
1 1 1    3    2   36 o   31.583   7.3602   3.2680   1.9379   4.8911   2.5968   1.2282   2.9112   36.809   10.168   26.357   10.644 10.45187 14.72036 
1 1 1    3    2   37 o   46.075   5.7895   6.7394   1.6525   5.5216   1.9616   9.7162   3.0669   39.340   7.7004   52.811   8.6474 -13.47039 11.57907 
1 1 1    3    3    0 o  252.290   4.7394  214.291   8.0168  217.479   11.365  211.133   11.310  254.165   6.6685  250.415   6.7365 -0.000000 0.000000 
1 1 1    3    3    1 o  122.576   3.5482   50.466   2.9208   50.466   2.9208   0.0000   0.0000  122.576   3.5482  ?   ?       ?      ? 
1 1 1    3    3    2 o  318.935   4.6805  342.390   9.4733  340.339   16.307  343.435   11.639  318.163   7.6317  319.707   5.4208 -1.543823 9.360979 
1 1 1    3    3    3 o  224.622   3.1307  169.507   4.7217  173.440   6.6824  165.586   6.6726  227.225   4.3791  222.019   4.4752 5.206635 6.261324 
1 1 1    3    3    4 o   53.665   2.5801   9.6624   0.9267   8.6078   1.2861   10.801   1.3365   50.623   3.7831   56.708   3.5094 -6.085030 5.160181 
1 1 1    3    3    5 o  289.247   3.6378  281.137   7.0665  281.651   9.9960  280.622   9.9910  289.512   5.1413  288.982   5.1481 0.5296326 7.275644 
1 1 1    3    3    6 o  224.124   3.1848  168.820   4.7927  172.662   6.7790  164.981   6.7769  226.675   4.4532  221.572   4.5543 5.102982 6.369652 
1 1 1    3    3    7 f  431.359   4.8614  626.625   14.082  635.304   19.915  617.946   19.915  434.355   6.8271  428.363   6.9227 5.992035 9.722830 
1 1 1    3    3    8 o  225.950   3.2412  171.811   4.9180  169.258   6.9379  174.389   6.9724  224.261   4.6066  227.640   4.5608 -3.379166 6.482418 
1 1 1    3    3    9 o   75.882   3.6957   19.339   1.8771   17.232   2.5907   21.667   2.7235   71.537   5.3926   80.228   5.0549 -8.691132 7.391344 
1 1 1    3    3   10 o  258.930   4.9138  226.075   8.5444  224.103   12.029  228.083   12.138  257.790   6.9484  260.070   6.9500 -2.279175 9.827634 
1 1 1    3    3   11 o  430.949   4.9109  625.741   14.213  628.551   20.089  622.926   20.110  431.921   6.9258  429.976   6.9643 1.944885 9.821821 
1 1 1    3    3   12 o   66.480   4.9148   15.107   2.1609   16.961   2.9425   12.936   3.1837   70.995   6.1716   61.965   7.6506 9.030308 9.829587 
1 1 1    3    3   13 o  112.274   4.3098   42.361   3.2474   40.387   4.5124   44.483   4.6772  109.562   6.1327  114.986   6.0569 -5.424095 8.619510 
1 1 1    3    3   14 o  247.883   3.5400  206.558   5.8930  207.533   8.3407  205.586   8.3273  248.467   4.9985  247.298   5.0141 1.169266 7.080011 
1 1 1    3    3   15 o  266.585   3.6838  238.835   6.5946  242.999   9.3417  234.699   9.3106  268.903   5.1729  264.267   5.2462 4.635620 7.367604 
1 1 1    3    3   16 o  672.926   8.7617  1524.27   37.353  1519.59   45.750  1533.63   64.692  671.821   10.140  674.032   14.291 -2.210938 17.52335 
1 1 1    3    3   17 o  257.919   3.6837  223.565   6.3805  224.796   9.0381  222.341   9.0089  258.628   5.2037  257.211   5.2154 1.416595 7.367400 
1 1 1    3    3   18 o  342.438   6.1170  394.702   14.065  402.690   20.113  387.058   19.676  345.826   8.6602  339.050   8.6413 6.776276 12.23404 
1 1 1    3    3   19 o  327.145   4.2182  359.899   9.2664  353.246   13.099  366.565   13.111  324.114   6.0178  330.176   5.9127 -6.061859 8.436490 
1 1 1    3    3   20 o  393.997   4.7635  522.484   12.603  530.054   17.823  514.913   17.824  396.858   6.6872  391.136   6.7855 5.722473 9.526921 
1 1 1    3    3   21 o  187.612   3.5772  117.993   4.4989  128.215   6.5564  108.898   6.1847  195.270   4.9996  179.954   5.1176 15.31618 7.154445 
1 1 1    3    3   22 o  261.622   5.7975  232.443   10.037  240.041   13.244  222.190   15.385  266.803   7.3916  256.441   8.9334 10.36215 11.59493 
1 1 1    3    3   23 o  480.801   7.9008  784.012   25.502  762.864   36.168  804.922   35.963  474.275   11.355  487.327   10.988 -13.05194 15.80164 
1 1 1    3    3   24 o  302.908   5.9436  310.234   12.081  327.665   17.402  294.015   16.786  311.135   8.3284  294.682   8.4820 16.45291 11.88727 
1 1 1    3    3   25 o  207.436   5.2562  145.020   7.3104  154.160   10.712  137.053   10.001  213.527   7.4702  201.345   7.3964 12.18259 10.51241 
1 1 1    3    3   26 o  126.246   4.5653   54.489   3.4488   52.264   6.5242   55.353   4.0628  124.281   7.8169  128.212   4.7185 -3.931656 9.130585 
1 1 1    3    3   27 o  104.422   4.5351   35.903   2.8202   38.811   5.5364   34.884   3.2773  107.078   7.6990  101.766   4.7953 5.312088 9.070213 
1 1 1    3    3   28 o   50.305   5.3625   8.1993   1.7287   9.8604   3.0270   7.3954   2.1059   53.863   8.3682   46.748   6.7080 7.115570 10.72491 
1 1 1    3    3   29 o  255.176   4.7605  222.802   7.0116  216.353   14.051  224.940   8.0909  252.094   8.2997  258.258   4.6650 -6.164520 9.520906 
1 1 1    3    3   30 f  147.098   4.3914   75.159   3.6897   69.597   7.4156   76.989   4.2535  143.060   7.7186  151.137   4.1907 -8.077072 8.782837 
1 1 1    3    3   31 o  169.003   4.7875   98.875   5.0669   91.482   8.7673  102.583   6.2088  163.810   7.9695  174.196   5.3073 -10.38652 9.575033 
1 1 1    3    3   32 o  164.887   4.8122   93.531   4.9687   88.998   8.6658   95.751   6.0645  161.515   7.9892  168.259   5.3669 -6.744370 9.624474 
1 1 1    3    3   33 o  107.069   8.1379   39.151   5.8515   0.0000   0.0000   39.151   5.8515  ?   ?   107.069   8.1379      ?      ? 
1 1 1    3    3   34 o  111.915   4.8136   40.781   3.2903   47.222   6.2832   38.347   3.8622  117.444   7.9663  106.386   5.4058 11.05824 9.627248 
1 1 1    3    3   35 o   97.227   5.6134   30.885   3.5704   40.476   5.9114   25.377   4.4798  108.475   8.1146   85.979   7.7584 22.49593 11.22677 
1 1 1    3    3   36 o   80.480   6.1496   22.609   3.1918   21.795   5.2480   23.087   4.0210   78.955   9.8974   82.004   7.3014 -3.048859 12.29916 
1 1 1    3    3   37 o   77.430   6.5833   21.034   3.4084   21.079   5.0590   20.997   4.6123   77.348   9.7392   77.512   8.8605 -0.1645355 13.16661 
1 1 1    3    4    0 o  617.197   9.2468  1283.16   38.286  1298.94   54.169  1267.42   54.122  621.003   13.001  613.391   13.152 -0.000000 0.000000 
1 1 1    3    4    1 o  159.511   3.2230   86.176   2.9367   86.818   3.3687   84.142   5.9946  160.779   3.1199  158.244   5.6408 2.534256 6.446067 
1 1 1    3    4    2 o  351.818   4.1111  415.951   9.7132  419.506   13.751  412.410   13.722  353.319   5.7952  350.316   5.8327 3.002777 8.222253 
1 1 1    3    4    3 o   20.368   3.6700   1.4440   0.5026   1.5100   0.7372   1.3867   0.6870   20.799   5.2713   19.938   5.1078 0.8609867 7.340060 
1 1 1    3    4    4 o  251.688   3.3388  212.860   5.6434  214.104   7.9820  211.617   7.9799  252.424   4.7086  250.953   4.7349 1.471298 6.677570 
1 1 1    3    4    5 o  232.563   3.8419  179.829   5.7156  188.322   9.7976  175.447   7.0371  236.640   6.1651  228.485   4.5861 8.154861 7.683785 
1 1 1    3    4    6 o  208.331   3.0699  145.902   4.2947  143.631   6.0595  148.195   6.0879  206.701   4.3652  209.962   4.3176 -3.261444 6.139718 
1 1 1    3    4    7 o  253.773   3.4137  216.759   5.8179  217.182   8.2278  216.337   8.2277  254.020   4.8231  253.525   4.8324 0.4958496 6.827477 
1 1 1    3    4    8 f   22.076   5.0510   1.5796   0.8461   1.6912   1.3075   1.4992   1.1098   22.806   7.4344   21.347   6.8397 1.459593 10.10206 
1 1 1    3    4    9 o  163.390   3.9848   89.815   4.3692   85.074   6.0903   94.843   6.2715  158.945   5.7056  167.835   5.5642 -8.889587 7.969527 
1 1 1    3    4   10 o  182.784   3.0312  112.355   3.7203  111.944   5.2122  112.781   5.3119  182.446   4.2540  183.122   4.3193 -0.6762543 6.062424 
1 1 1    3    4   11 o  249.220   3.4679  208.800   5.8032  203.540   8.1609  214.182   8.2538  246.042   4.9389  252.397   4.8694 -6.354660 6.935743 
1 1 1    3    4   12 o  334.965   5.1002  378.975   10.768  380.814   13.147  375.228   18.765  336.397   5.8196  333.532   8.3775 2.865295 10.20050 
1 1 1    3    4   13 o  348.797   8.5916  409.921   20.125   0.0000   0.0000  409.921   20.125  ?   ?   348.797   8.5916      ?      ? 
1 1 1    3    4   14 o  146.829   3.0305   72.437   2.9881   72.308   4.2053   72.569   4.2468  146.697   4.2685  146.961   4.3029 -0.2641907 6.060999 
1 1 1    3    4   15 o  229.670   3.4655  177.295   5.3426  183.719   7.5599  170.886   7.5512  233.829   4.8142  225.510   4.9861 8.319855 6.930901 
1 1 1    3    4   16 o  322.107   4.1056  348.728   8.8811  349.320   12.531  348.130   12.589  322.383   5.7879  321.831   5.8246 0.5516052 8.211291 
1 1 1    3    4   17 o  347.304   4.3142  405.452   10.062  408.851   14.234  402.056   14.226  348.761   6.0772  345.847   6.1251 2.913177 8.628371 
1 1 1    3    4   18 o  289.698   3.9058  282.129   7.5989  280.759   10.738  283.503   10.755  288.993   5.5329  290.403   5.5145 -1.409668 7.811679 
1 1 1    3    4   19 o  379.803   5.6097  485.898   13.573  485.381   23.203  486.167   16.735  379.475   9.1049  380.130   6.5556 -0.6553345 11.21939 
1 1 1    3    4   20 o  339.549   4.3334  387.864   9.8808  393.437   13.981  382.302   13.966  341.990   6.0873  337.108   6.1691 4.882568 8.666789 
1 1 1    3    4   21 o  229.280   5.1941  176.823   7.9977   0.0000   0.0000  176.823   7.9977  ?   ?   229.280   5.1941      ?      ? 
1 1 1    3    4   22 o  127.226   6.8533   54.545   5.8555   0.0000   0.0000   54.545   5.8555  ?   ?   127.226   6.8533      ?      ? 
1 1 1    3    4   23 o  200.125   4.4866  135.696   5.5926  132.990   9.9398  136.949   6.7650  198.521   7.4555  201.728   4.9935 -3.207504 8.973289 
1 1 1    3    4   24 o  133.204   4.8716   60.149   4.3397   63.731   5.9951   56.207   6.2902  137.427   6.4957  128.980   7.2618 8.446747 9.743124 
1 1 1    3    4   25 o  134.411   5.1922   60.207   4.6492   71.751   7.0417   51.286   6.1903  145.686   7.1972  123.136   7.4858 22.54975 10.38444 
1 1 1    3    4   26 o  292.576   5.1426  289.556   9.4275  289.299   16.645  289.677   11.439  292.105   8.4852  293.047   5.8125 -0.9412537 10.28510 
1 1 1    3    4   27 o  121.870   4.2198   46.655   2.9162   56.736   6.3242   43.933   3.2865  129.504   7.2716  114.236   4.2839 15.26840 8.439694 
1 1 1    3    4   28 o  159.173   4.2204   82.375   3.9941   92.501   7.9281   78.931   4.6238  165.282   7.1425  153.063   4.4981 12.21918 8.440885 
1 1 1    3    4   29 o  180.462   4.2650  107.517   4.4153  115.305   9.1539  105.156   5.0404  184.284   7.3965  176.640   4.2490 7.643600 8.530016 
1 1 1    3    4   30 o  164.376   4.5689   90.989   4.7330   93.048   8.3116   90.001   5.7577  165.504   7.4779  163.249   5.2518 2.255798 9.137894 
1 1 1    3    4   31 o  139.118   4.7790   66.919   4.1831   61.932   7.1745   69.488   5.1489  134.847   7.9224  143.388   5.3470 -8.541000 9.557963 
1 1 1    3    4   32 o  116.605   5.0165   45.416   3.8923   40.092   5.1052   52.808   6.0149  108.606   6.9995  124.604   7.1879 -15.99794 10.03293 
1 1 1    3    4   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   34 o  109.298   5.1251   40.916   3.5577   40.340   6.0906   41.214   4.3833  108.417   8.3651  110.180   5.9238 -1.762718 10.25018 
1 1 1    3    4   35 o   62.424   8.0881   13.875   3.3112   12.178   4.5159   15.847   4.8695   57.661   12.050   67.187   10.792 -9.525661 16.17626 
1 1 1    3    4   36 o   93.280   5.2433   28.555   3.1050   34.148   5.5427   25.997   3.7483   99.351   8.3073   87.210   6.3999 12.14111 10.48668 
1 1 1    3    4   37 o   41.061   8.2596   6.3308   2.2790   5.5464   4.2394   6.6496   2.7028   39.471   13.400   42.650   9.6602 -3.179184 16.51922 
1 1 1    3    5    0 o  510.861   11.131  879.310   38.149  879.310   38.149   0.0000   0.0000  510.861   11.131  510.861   11.131 -0.000000 0.000000 
1 1 1    3    5    1 o  177.568   3.3418  106.041   3.3975  106.123   3.8947  105.781   6.9489  177.745   3.2628  177.390   5.8330 0.3550110 6.683544 
1 1 1    3    5    2 f  314.972   4.5925  332.683   9.2287  330.604   11.377  336.683   15.782  313.612   5.4017  316.332   7.4287 -2.720764 9.185000 
1 1 1    3    5    3 o  240.863   3.2454  194.976   5.2491  191.654   7.4103  198.321   7.4366  238.802   4.6207  242.923   4.5584 -4.120880 6.490732 
1 1 1    3    5    4 o   95.903   2.4674   30.882   1.5880   32.614   2.2760   29.240   2.2166   98.522   3.4399   93.284   3.5382 5.237816 4.934788 
1 1 1    3    5    5 o  126.908   2.6151   54.135   2.2281   52.361   3.1346   55.946   3.1676  124.805   3.7399  129.010   3.6561 -4.204391 5.230117 
1 1 1    3    5    6 o  171.527   2.8646   98.969   3.2997   97.921   4.6552  100.027   4.6779  170.614   4.0628  172.441   4.0394 -1.826874 5.729169 
1 1 1    3    5    7 o  103.642   3.5063   36.284   2.4289   40.238   3.4281   32.298   3.4418  109.346   4.6683   97.938   5.2329 11.40829 7.012536 
1 1 1    3    5    8 o  164.250   3.9333   90.867   4.3370   92.536   6.0904   89.149   6.1775  165.788   5.4701  162.712   5.6533 3.076675 7.866505 
1 1 1    3    5    9 o  129.902   3.3358   57.217   2.7550   58.185   3.4038   55.379   4.6912  131.549   3.8528  128.254   5.4466 3.295013 6.671533 
1 1 1    3    5   10 o  197.937   3.1312  131.710   4.1614  135.033   5.8992  128.419   5.8712  200.424   4.3828  195.450   4.4730 4.974503 6.262312 
1 1 1    3    5   11 o  197.818   3.1503  131.536   4.1843  127.661   5.8739  135.528   5.9620  194.859   4.4886  200.778   4.4217 -5.918350 6.300688 
1 1 1    3    5   12 o  495.377   5.4952  826.554   18.277  847.796   25.852  805.325   25.843  501.760   7.6719  488.994   7.8696 12.76602 10.99035 
1 1 1    3    5   13 o  251.357   5.1076  212.620   8.6214  213.616   12.271  211.649   12.116  251.936   7.2525  250.778   7.1939 1.157776 10.21523 
1 1 1    3    5   14 o  116.890   3.8528   45.563   2.8055   46.875   5.0473   44.977   3.3748  118.079   6.3650  115.701   4.3433 2.378143 7.705623 
1 1 1    3    5   15 o   82.607   3.4387   22.870   1.9032   25.191   2.7618   20.771   2.6264   86.590   4.7494   78.624   4.9741 7.965065 6.877353 
1 1 1    3    5   16 f  294.733   4.1211  290.990   8.1172  301.957   12.186  282.243   10.883  299.694   6.0547  289.772   5.5925 9.922424 8.242279 
1 1 1    3    5   17 o  224.964   4.8083  169.935   7.2575  160.203   10.057  180.510   10.483  218.251   6.8617  231.677   6.7377 -13.42635 9.616673 
1 1 1    3    5   18 o  164.027   4.1626   91.207   4.3064   88.255   7.4517   92.687   5.2767  161.981   6.8501  166.073   4.7312 -4.092209 8.325161 
1 1 1    3    5   19 o  121.018   4.3564   50.953   3.2744   44.671   5.6713   54.095   4.0104  115.183   7.3316  126.854   4.7076 -11.67123 8.712872 
1 1 1    3    5   20 o  292.866   5.0498  293.612   9.2777  274.845   16.073  302.989   11.362  285.586   8.3805  300.145   5.6366 -14.55917 10.09970 
1 1 1    3    5   21 o  220.969   7.0851  164.580   10.514   0.0000   0.0000  164.580   10.514  ?   ?   220.969   7.0851      ?      ? 
1 1 1    3    5   22 o  127.539   6.8868   54.812   5.8987   0.0000   0.0000   54.812   5.8987  ?   ?   127.539   6.8868      ?      ? 
1 1 1    3    5   23 o  273.726   4.9420  253.046   8.4759  252.471   14.964  253.317   10.285  273.242   8.1548  274.210   5.5850 -0.9675598 9.883933 
1 1 1    3    5   24 o  139.430   5.6933   65.357   5.2185   67.769   8.3413   63.806   6.6892  141.431   8.7821  137.428   7.2478 4.002625 11.38665 
1 1 1    3    5   25 o   97.442   4.7702   31.520   2.8478   33.388   5.3105   30.766   3.3739   99.326   7.9612   95.557   5.2574 3.769112 9.540481 
1 1 1    3    5   26 o  168.208   4.4808   93.716   4.6871  100.311   8.5330   90.866   5.6090  172.204   7.3785  164.213   5.0861 7.990875 8.961636 
1 1 1    3    5   27 o  162.135   4.5955   90.041   4.6333   85.671   8.1912   92.097   5.6185  158.993   7.6715  165.278   5.0619 -6.285324 9.190996 
1 1 1    3    5   28 o  171.081   4.5358   97.745   4.8828  102.495   8.6532   95.525   5.9143  173.892   7.4097  168.270   5.2336 5.621796 9.071672 
1 1 1    3    5   29 o   39.780   6.9135   6.9409   1.7403   1.0464   4.1681   8.1855   1.9152   30.359   12.553   49.200   5.7964 -18.84135 13.82695 
1 1 1    3    5   30 f   43.576   5.8555   6.3090   1.5698   7.8779   2.7848   5.5784   1.9005   47.244   9.1074   39.909   7.3623 7.335190 11.71103 
1 1 1    3    5   31 o  115.481   4.8673   49.315   3.0520   38.309   6.2569   52.752   3.4961  105.872   8.8001  125.090   4.1616 -19.21783 9.734525 
1 1 1    3    5   32 o  139.721   7.2852   66.421   6.8359   0.0000   0.0000   66.421   6.8359  ?   ?   139.721   7.2852      ?      ? 
1 1 1    3    5   33 o   93.502   8.4113   29.917   5.2817   0.0000   0.0000   29.917   5.2817  ?   ?    93.502   8.4113      ?      ? 
1 1 1    3    5   34 o  120.647   4.9330   48.737   3.7220   51.961   6.6932   47.293   4.4783  123.184   8.0908  118.110   5.6459 5.074104 9.865925 
1 1 1    3    5   35 o  107.182   5.8045   39.424   4.1701   41.826   6.1333   37.359   5.6868  110.181   8.2889  104.182   8.1280 5.998428 11.60905 
1 1 1    3    5   36 o   64.640   7.7444   14.817   3.2655   17.660   4.8940   12.536   4.3841   70.822   10.290   58.457   11.577 12.36576 15.48888 
1 1 1    3    5   37 o   57.676   7.6119   13.065   2.5490   9.9027   4.6920   14.389   3.0362   50.790   13.518   64.562   7.0025 -13.77207 15.22371 
1 1 1    3    6    0 o  692.999   10.326  1625.84   48.010  1625.86   67.891  1625.82   67.901  693.003   14.602  692.994   14.604 -0.000000 0.000000 
1 1 1    3    6    1 o  126.976   3.3356   55.085   2.6639   56.793   3.2689   51.706   4.5964  129.990   3.7445  123.961   5.5213 6.028717 6.671267 
1 1 1    3    6    2 o  274.154   4.2776  249.023   7.4012  241.561   8.9738  264.896   13.088  267.958   4.9867  280.350   6.9516 -12.39197 8.555243 
1 1 1    3    6    3 o  140.504   2.6262   66.380   2.4777   67.409   3.5000   65.345   3.5081  141.598   3.6806  139.410   3.7470 2.187851 5.252318 
1 1 1    3    6    4 o   75.117   2.4995   18.977   1.2600   18.051   1.7747   19.918   1.7892   73.267   3.6069   76.968   3.4614 -3.700928 4.999098 
1 1 1    3    6    5 f  132.422   2.6335   58.971   2.3420   58.704   3.3088   59.240   3.3153  132.121   3.7291  132.723   3.7195 -0.6022797 5.266958 
1 1 1    3    6    6 f   96.104   3.0306   31.525   1.8801   29.325   3.0630   32.854   2.3814   93.350   4.8858   98.858   3.5870 -5.507660 6.061143 
1 1 1    3    6    7 f   39.400   3.8424   5.2926   1.0025   6.1348   1.3938   4.3899   1.4431   42.699   4.8607   36.101   5.9522 6.598129 7.684734 
1 1 1    3    6    8 o  173.822   3.9551  101.674   4.6154   99.936   6.4291  103.523   6.6299  172.293   5.5564  175.352   5.6300 -3.059509 7.910109 
1 1 1    3    6    9 o  125.073   2.8455   52.646   2.3835   53.624   3.2693   51.536   3.4824  126.319   3.8538  123.826   4.1877 2.492973 5.691048 
1 1 1    3    6   10 o  622.050   6.6369  1306.50   27.726  1301.86   39.192  1311.14   39.228  620.940   9.3984  623.159   9.3736 -2.219910 13.27378 
1 1 1    3    6   11 o  381.245   4.4901  489.112   11.494  500.785   16.261  477.456   16.249  385.800   6.2760  376.689   6.4230 9.110962 8.980162 
1 1 1    3    6   12 o  220.823   3.3143  163.878   4.9140  158.966   6.9052  168.918   6.9945  217.470   4.7280  224.177   4.6460 -6.707336 6.628673 
1 1 1    3    6   13 o  340.876   6.0384  391.037   13.822  398.406   19.615  383.770   19.480  344.070   8.4891  337.682   8.5899 6.388336 12.07689 
1 1 1    3    6   14 o  429.148   7.1069  620.594   20.456  583.440   28.894  657.927   28.964  416.227   10.337  442.070   9.7561 -25.84271 14.21378 
1 1 1    3    6   15 o  312.526   4.8844  331.512   9.7330  318.629   16.445  338.457   12.075  307.732   7.9575  317.320   5.6662 -9.588409 9.768743 
1 1 1    3    6   16 o  283.052   5.4529  269.141   10.358  278.296   15.001  260.797   14.320  287.644   7.7654  278.460   7.6575 9.183411 10.90590 
1 1 1    3    6   17 o  453.782   6.4330  693.523   18.388  693.614   32.164  693.480   22.412  453.565   10.559  453.999   7.3508 -0.4338989 12.86597 
1 1 1    3    6   18 o   99.944   5.0231   33.563   3.3679   32.472   4.6327   34.786   4.9047   98.227   7.0227  101.662   7.1839 -3.435135 10.04630 
1 1 1    3    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   20 o  164.663   4.9400   91.381   5.4572   96.031   7.7133   86.719   7.7221  168.874   6.8012  160.452   7.1663 8.421722 9.879913 
1 1 1    3    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   22 o  226.432   5.3272  172.819   8.0934  162.631   11.286  183.604   11.612  219.550   7.6544  233.313   7.4113 -13.76221 10.65446 
1 1 1    3    6   23 o  192.526   4.0822  123.228   4.5279  128.305   9.2687  121.637   5.1893  194.906   7.0811  190.145   4.0638 4.761581 8.164315 
1 1 1    3    6   24 o  133.000   4.0813   59.340   3.1034   60.230   6.3840   59.064   3.5512  133.507   7.1203  132.494   3.9910 1.012100 8.162567 
1 1 1    3    6   25 o   91.033   5.0283   27.353   2.8014   29.583   5.2581   26.470   3.3103   93.452   8.3782   88.614   5.5625 4.837280 10.05660 
1 1 1    3    6   26 o  189.817   4.4637  125.306   4.7114  115.067   9.8208  128.367   5.3697  184.333   7.9333  195.301   4.0941 -10.96837 8.927410 
1 1 1    3    6   27 o  172.481   4.1906   96.936   4.1590  107.520   8.6533   93.756   4.7427  178.127   7.2337  166.835   4.2330 11.29152 8.381232 
1 1 1    3    6   28 o  117.091   4.5217   46.357   3.0090   46.505   6.2203   46.312   3.4380  116.963   7.9190  117.220   4.3674 -0.2561798 9.043457 
1 1 1    3    6   29 o  123.605   4.5585   51.738   3.1690   51.808   6.6445   51.718   3.6055  123.357   8.0205  123.854   4.3348 -0.4960251 9.116977 
1 1 1    3    6   30 f  238.835   4.6689  194.154   6.3726  192.555   13.024  194.657   7.3071  237.510   8.1650  240.160   4.5305 -2.649643 9.337708 
1 1 1    3    6   31 o  192.504   4.6447  131.233   5.0360  115.585   10.179  136.304   5.7949  183.991   8.2381  201.017   4.2926 -17.02625 9.289404 
1 1 1    3    6   32 o  223.046   7.7720  169.603   11.642   0.0000   0.0000  169.603   11.642  ?   ?   223.046   7.7720      ?      ? 
1 1 1    3    6   33 o   93.395   5.9119   30.070   3.6670   28.343   5.5163   31.437   4.9086   90.822   9.0441   95.969   7.6161 -5.147270 11.82376 
1 1 1    3    6   34 o   95.631   4.8914   30.106   3.0306   35.146   5.1455   27.429   3.7500  101.416   7.5549   89.846   6.2150 11.57050 9.782791 
1 1 1    3    6   35 o   63.905   6.6663   13.781   2.8141   12.012   3.6041   16.544   4.5043   58.870   9.1160   68.939   9.7290 -10.06900 13.33251 
1 1 1    3    6   36 o   84.688   6.0741   24.935   3.4542   24.618   4.8401   25.265   4.9311   84.148   8.5648   85.229   8.6151 -1.081375 12.14811 
1 1 1    3    7    0 o  103.342   3.8091   36.228   2.6257   35.182   3.7342   37.250   3.6926  101.834   5.4969  104.850   5.2746 -0.000000 0.000000 
1 1 1    3    7    1 o  148.231   3.4461   73.780   3.2345   73.398   3.9572   74.548   5.6144  147.718   3.9890  148.744   5.6205 -1.025574 6.892124 
1 1 1    3    7    2 f  471.321   6.0347  748.875   16.472  746.242   18.973  756.934   33.196  470.539   6.0041  472.103   10.470 -1.563385 12.06946 
1 1 1    3    7    3 o  282.101   3.5649  267.907   6.7508  278.018   9.5721  257.902   9.5221  287.408   4.9593  276.794   5.1225 10.61456 7.129821 
1 1 1    3    7    4 o  171.912   2.8017   99.381   3.2345  100.161   4.5621   98.594   4.5864  172.591   3.9360  171.232   3.9883 1.358948 5.603487 
1 1 1    3    7    5 f  483.706   6.4752  792.684   19.904  787.538   34.137  795.334   24.500  481.936   10.547  485.476   7.5146 -3.539276 12.95036 
1 1 1    3    7    6 o   80.552   3.2984   21.853   1.7817   22.360   2.4724   21.306   2.5700   81.528   4.5156   79.575   4.8090 1.953148 6.596739 
1 1 1    3    7    7 o  376.693   6.0942  478.771   15.412  461.883   21.679  496.027   21.914  369.955   8.7257  383.432   8.5101 -13.47739 12.18848 
1 1 1    3    7    8 o  370.540   5.2059  458.898   12.356  473.826   21.048  451.048   15.263  374.950   8.3589  366.131   6.2076 8.819244 10.41177 
1 1 1    3    7    9 o  135.897   2.8049   62.086   2.5589   62.462   3.5750   61.692   3.6643  136.321   3.9050  135.474   4.0276 0.8471222 5.609884 
1 1 1    3    7   10 o  414.316   4.7554  577.700   13.230  585.200   18.690  570.166   18.732  417.018   6.6735  411.613   6.7763 5.405304 9.510736 
1 1 1    3    7   11 o  233.963   4.0366  185.146   6.0673  180.361   10.123  187.830   7.5796  231.538   6.5101  236.388   4.7745 -4.850525 8.073241 
1 1 1    3    7   12 o  463.463   6.3195  713.962   18.549  696.412   22.595  750.240   32.486  455.020   7.3941  471.906   10.251 -16.88599 12.63908 
1 1 1    3    7   13 f  439.387   10.206  650.172   30.115  650.172   30.115   0.0000   0.0000  439.387   10.206  ?   ?       ?      ? 
1 1 1    3    7   14 o  179.256   4.7846  108.042   5.7597  108.749   8.1505  107.337   8.1404  179.842   6.7484  178.669   6.7843 1.172729 9.569108 
1 1 1    3    7   15 o  288.639   5.5917  280.207   10.838  284.952   15.424  275.579   15.233  291.053   7.8909  286.224   7.9249 4.828857 11.18346 
1 1 1    3    7   16 o   69.919   5.9112   16.421   2.7631   16.073   3.7167   16.850   4.1313   69.102   8.0088   70.737   8.6965 -1.634155 11.82248 
1 1 1    3    7   17 o  262.974   4.6546  232.588   7.6773  232.714   13.543  232.529   9.3193  262.944   7.6695  263.004   5.2763 -0.6018066E-01 9.309194 
1 1 1    3    7   18 o  145.290   4.2102   73.052   3.8046   65.417   6.6143   76.828   4.6510  139.399   7.0653  151.181   4.5810 -11.78120 8.420454 
1 1 1    3    7   19 o  299.242   4.7884  305.282   8.1785  294.053   16.648  308.853   9.3896  295.375   8.3927  303.110   4.6127 -7.735413 9.576719 
1 1 1    3    7   20 o  176.940   4.6723  105.305   5.5521   0.0000   0.0000  105.305   5.5521  ?   ?   176.940   4.6723      ?      ? 
1 1 1    3    7   21 o  524.271   11.775  932.429   41.457   0.0000   0.0000  932.429   41.457  ?   ?   524.271   11.775      ?      ? 
1 1 1    3    7   22 o  240.364   4.8008  200.803   7.1856  178.661   12.435  211.904   8.8046  229.879   8.0545  250.849   5.2264 -20.96967 9.601594 
1 1 1    3    7   23 o  151.191   4.0773   78.023   3.5643   75.135   7.1170   78.990   4.1179  149.149   7.1053  153.232   4.0016 -4.083694 8.154652 
1 1 1    3    7   24 f   91.451   4.3422   28.194   2.3529   28.266   4.5728   28.169   2.7440   91.427   7.4476   91.475   4.4667 -0.4832458E-01 8.684397 
1 1 1    3    7   25 f  121.039   5.1267   49.372   4.1673   0.0000   0.0000   49.372   4.1673  ?   ?   121.039   5.1267      ?      ? 
1 1 1    3    7   26 o   92.844   5.1953   29.386   2.8003   28.753   5.5763   29.599   3.2383   91.985   9.0269   93.704   5.1459 -1.719284 10.39067 
1 1 1    3    7   27 o  289.026   5.0022  284.594   8.4941  279.085   16.622  286.541   9.8818  286.541   8.6376  291.510   5.0477 -4.968689 10.00438 
1 1 1    3    7   28 f   95.501   4.8595   31.324   2.5788   30.195   5.4448   31.651   2.9280   94.116   8.6143   96.886   4.5001 -2.769768 9.718922 
1 1 1    3    7   29 o  225.400   4.5211  170.994   5.8355  174.086   11.975  170.031   6.6827  226.234   7.8820  224.567   4.4311 1.666718 9.042176 
1 1 1    3    7   30 o   75.908   5.6706   21.878   2.1986   16.168   4.8076   23.387   2.4723   68.544   10.444   83.271   4.4209 -14.72771 11.34110 
1 1 1    3    7   31 o  282.017   5.0248  273.100   8.0686  265.310   16.484  275.555   9.2529  278.399   8.8164  285.636   4.8236 -7.237671 10.04970 
1 1 1    3    7   32 o  199.696   7.5177  135.887   10.082   0.0000   0.0000  135.887   10.082  ?   ?   199.696   7.5177      ?      ? 
1 1 1    3    7   33 o   64.795   5.4067   15.401   2.0793   11.948   3.7307   16.958   2.5043   58.833   9.4422   70.756   5.2703 -11.92335 10.81350 
1 1 1    3    7   34 o   56.629   5.2969   10.884   2.0144   0.0000   0.0000   10.884   2.0144  ?   ?    56.629   5.2969      ?      ? 
1 1 1    3    7   35 o   29.555   8.0508   2.2881   2.1360   1.2580   4.0574   2.6831   2.5123   29.921   12.380   29.189   10.296 0.7314816 16.10169 
1 1 1    3    7   36 o   88.348   6.4135   27.016   3.7780   30.030   5.7817   24.771   4.9908   92.501   9.3071   84.195   8.8265 8.306221 12.82693 
1 1 1    3    8    0 o   80.132   3.9735   21.916   2.1123   20.893   2.9816   22.947   2.9929   78.197   5.7491   82.067   5.4866 -0.000000 0.000000 
1 1 1    3    8    1 o  176.213   3.6191  104.107   4.0326  103.322   4.9239  105.708   7.0277  175.276   4.1830  177.150   5.9072 -1.874008 7.238261 
1 1 1    3    8    2 o  212.599   3.9040  152.375   5.2434  152.740   6.4123  151.640   9.1087  213.083   4.4810  212.115   6.3943 0.9686279 7.808094 
1 1 1    3    8    3 o  385.259   5.4671  498.620   13.258  494.185   16.116  507.906   23.321  382.968   6.2662  387.550   8.9605 -4.581970 10.93411 
1 1 1    3    8    4 o  124.895   2.9818   52.664   2.4182   51.597   3.9414   53.308   3.0624  123.854   4.7385  125.936   3.6210 -2.081360 5.963622 
1 1 1    3    8    5 o  170.831   3.7576   98.234   4.3073  100.443   6.0141   95.908   6.1719  172.812   5.1821  168.851   5.4428 3.961136 7.515206 
1 1 1    3    8    6 f  183.203   5.4385  112.878   6.6912  112.878   6.6912   0.0000   0.0000  183.203   5.4385  ?   ?       ?      ? 
1 1 1    3    8    7 o  220.589   4.7491  163.906   7.0312  156.999   9.9258  170.863   9.9614  215.910   6.8454  225.267   6.5846 -9.356400 9.498254 
1 1 1    3    8    8 o   87.975   4.5255   26.012   2.6709   27.766   3.8493   24.384   3.7090   90.834   6.3102   85.116   6.4886 5.717377 9.051019 
1 1 1    3    8    9 o  135.497   4.6971   61.357   4.1971   59.649   5.4091   63.940   6.6532  133.168   6.0483  137.826   7.1880 -4.657913 9.394117 
1 1 1    3    8   10 o  175.992   4.5345  104.192   5.3577  104.760   7.4948  103.599   7.6617  176.487   6.3235  175.497   6.5008 0.9892120 9.068954 
1 1 1    3    8   11 o  345.965   5.1893  398.002   11.287  415.466   20.026  389.871   13.664  351.368   8.4867  340.561   5.9743 10.80768 10.37862 
1 1 1    3    8   12 o   96.750   3.8453   30.867   2.3280   33.069   4.1925   29.886   2.7991   99.185   6.2941   94.316   4.4192 4.869347 7.690593 
1 1 1    3    8   13 o  109.705   3.9864   40.788   2.6725   39.633   4.9035   41.276   3.1875  108.569   6.7252  110.841   4.2821 -2.272179 7.972793 
1 1 1    3    8   14 o  378.386   6.5200  481.904   16.567  490.705   23.530  473.253   23.329  381.816   9.1764  374.956   9.2646 6.859985 13.03991 
1 1 1    3    8   15 o  119.057   4.4827   47.574   3.2860   47.904   6.0050   47.433   3.9260  119.315   7.4941  118.799   4.9209 0.5161209 8.965319 
1 1 1    3    8   16 o  356.019   6.1258  426.215   14.646   0.0000   0.0000  426.215   14.646  ?   ?   356.019   6.1258      ?      ? 
1 1 1    3    8   17 o   57.626   6.0562   13.040   1.7836   8.7123   3.6491   14.398   2.0445   49.805   11.184   65.446   4.6517 -15.64132 12.11242 
1 1 1    3    8   18 o  343.976   5.2345  408.204   10.245  379.830   20.758  417.342   11.779  335.623   9.2095  352.328   4.9784 -16.70554 10.46893 
1 1 1    3    8   19 o  142.609   4.0113   69.685   3.2376   66.140   6.6457   70.788   3.7073  140.098   7.0634  145.119   3.8040 -5.021622 8.022623 
1 1 1    3    8   20 o  238.993   7.1799  192.537   11.524   0.0000   0.0000  192.537   11.524  ?   ?   238.993   7.1799      ?      ? 
1 1 1    3    8   21 o   69.324   4.9211   16.118   2.2744   15.508   3.0158   16.923   3.4636   67.825   6.6208   70.822   7.2823 -2.997002 9.842132 
1 1 1    3    8   22 o  149.026   4.2863   75.327   4.0364   73.605   6.9739   76.194   4.9498  147.627   7.0343  150.425   4.8998 -2.797775 8.572556 
1 1 1    3    8   23 o  115.978   4.3037   48.242   2.8916   39.603   5.5037   51.536   3.3984  108.202   7.5740  123.754   4.0891 -15.55135 8.607306 
1 1 1    3    8   24 o  141.707   4.1378   67.997   3.3859   67.183   6.8178   68.264   3.9010  140.983   7.2009  142.431   4.0783 -1.447800 8.275597 
1 1 1    3    8   25 o  162.704   4.5277   91.017   4.7037   83.880   7.8266   95.052   5.8850  157.468   7.4010  167.939   5.2180 -10.47041 9.055489 
1 1 1    3    8   26 o  150.916   4.3644   76.483   4.1892   78.564   7.2326   75.432   5.1390  152.294   7.0716  149.538   5.1172 2.756744 8.728831 
1 1 1    3    8   27 o   83.446   5.5791   22.077   2.2940   26.088   5.9448   21.375   2.4866   87.273   10.143   79.618   4.6505 7.655212 11.15814 
1 1 1    3    8   28 o  165.218   4.4859   91.604   4.0677   93.950   8.8761   90.981   4.5766  166.137   7.9555  164.300   4.1477 1.837280 8.971783 
1 1 1    3    8   29 o  113.720   4.0572   44.067   2.6904   43.172   5.3239   44.374   3.1178  112.712   7.0335  114.728   4.0466 -2.016312 8.114474 
1 1 1    3    8   30 o   93.983   5.0589   28.763   2.4564   32.052   5.9167   28.078   2.7000   96.735   9.1076   91.230   4.4070 5.505455 10.11777 
1 1 1    3    8   31 o  243.303   5.6036  200.337   9.1560   0.0000   0.0000  200.337   9.1560  ?   ?   243.303   5.6036      ?      ? 
1 1 1    3    8   32 o   61.367   10.077   12.997   4.1529   0.0000   0.0000   12.997   4.1529  ?   ?    61.367   10.077      ?      ? 
1 1 1    3    8   33 o   95.109   5.0163   29.576   2.6274   33.069   5.8186   28.681   2.9448   98.107   8.8313   92.111   4.7604 5.996559 10.03262 
1 1 1    3    8   34 o  192.895   4.6330  125.379   5.0133  129.888   10.624  124.087   5.6863  194.260   8.1433  191.529   4.4208 2.730087 9.265903 
1 1 1    3    8   35 o   73.416   5.9699   18.473   2.3707   19.060   5.2551   18.323   2.6564   73.450   10.654   73.382   5.3902 0.6793976E-01 11.93972 
1 1 1    3    8   36 o   32.969   9.1181   2.7467   2.9617   3.9066   4.2034   1.6031   4.1738   35.397   13.194   30.540   12.589 4.857225 18.23619 
1 1 1    3    9    0 o  114.007   3.2357   43.029   2.2475   45.930   4.2094   41.872   2.6580  116.534   5.4052  111.480   3.5585 -0.000000 0.000000 
1 1 1    3    9    1 o  248.913   4.1981  207.667   6.6160  206.147   8.0888  210.741   11.500  247.619   4.8642  250.208   6.8436 -2.589432 8.396168 
1 1 1    3    9    2 o  403.270   6.5927  548.714   17.850  560.576   25.185  536.740   25.304  407.675   9.1989  398.865   9.4464 8.810150 13.18539 
1 1 1    3    9    3 o  401.536   9.2729  543.933   25.005  543.933   25.005   0.0000   0.0000  401.536   9.2729  ?   ?       ?      ? 
1 1 1    3    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    6 o  150.333   3.5768   75.909   3.1885   76.160   6.1942   75.819   3.7191  150.454   6.1304  150.212   3.6867 0.2428284 7.153563 
1 1 1    3    9    7 o  246.026   4.2805  206.116   6.4483  197.404   11.745  209.875   7.7150  242.169   7.2219  249.882   4.5973 -7.712433 8.561050 
1 1 1    3    9    8 o  458.632   6.1025  718.178   16.021  690.322   32.452  727.155   18.422  452.270   10.684  464.994   5.8994 -12.72366 12.20497 
1 1 1    3    9    9 o  186.336   4.0020  119.172   4.5888  110.473   8.2143  123.118   5.5326  181.247   6.7485  191.424   4.3036 -10.17693 8.003956 
1 1 1    3    9   10 o  270.578   4.6319  250.924   7.7888  233.333   13.710  259.308   9.4646  263.371   7.7511  277.786   5.0734 -14.41486 9.263890 
1 1 1    3    9   11 o  357.624   4.9129  417.085   10.137  455.324   20.949  405.394   11.583  367.896   8.4789  347.351   4.9654 20.54456 9.825853 
1 1 1    3    9   12 o  180.643   4.0240  112.709   3.9497  104.570   8.5308  114.930   4.4560  176.320   7.2043  184.966   3.5872 -8.646240 8.048028 
1 1 1    3    9   13 o  823.678   9.8825  2278.01   47.248  2315.58   95.067  2265.69   54.449  827.047   17.116  820.309   9.8837 6.738586 19.76497 
1 1 1    3    9   14 f  379.183   5.6997  486.003   13.567  478.259   23.792  489.734   16.515  376.766   9.4031  381.599   6.4443 -4.832184 11.39940 
1 1 1    3    9   15 o   72.458   8.4878   17.720   4.1292   17.442   5.7641   18.013   5.9182   71.875   11.941   73.040   12.065 -1.164688 16.97554 
1 1 1    3    9   16 o  217.615   4.1817  161.707   5.1515  154.816   10.596  163.840   5.8951  214.428   7.3580  220.803   3.9755 -6.374832 8.363310 
1 1 1    3    9   17 o   51.799   6.1612   10.710   1.5938   6.9497   3.4462   11.733   1.7975   44.516   11.459   59.081   4.5304 -14.56444 12.32231 
1 1 1    3    9   18 o   82.430   4.7272   25.208   2.1359   18.829   4.2811   27.323   2.4645   74.705   8.5332   90.156   4.0705 -15.45087 9.454383 
1 1 1    3    9   19 o  208.875   4.9153  146.769   6.8949   0.0000   0.0000  146.769   6.8949  ?   ?   208.875   4.9153      ?      ? 
1 1 1    3    9   20 o   62.372   5.7635   13.098   2.4142   0.0000   0.0000   13.098   2.4142  ?   ?    62.372   5.7635      ?      ? 
1 1 1    3    9   21 o  197.508   4.3517  130.681   5.3664  133.950   9.6016  129.196   6.4716  199.137   7.1795  195.879   4.9196 3.258377 8.703354 
1 1 1    3    9   22 o  463.218   6.7809  735.833   19.682  707.534   34.384  749.624   24.004  455.580   11.238  470.857   7.5911 -15.27704 13.56184 
1 1 1    3    9   23 o  256.862   4.7721  232.181   7.0034  204.712   13.889  241.546   8.1098  245.850   8.4124  267.874   4.5081 -22.02373 9.544186 
1 1 1    3    9   24 o  232.571   4.4436  181.960   5.9296  183.819   12.118  181.375   6.7991  233.029   7.7433  232.113   4.3618 0.9157715 8.887290 
1 1 1    3    9   25 o  333.536   5.0723  361.717   9.9501  407.688   20.098  346.790   11.452  346.417   8.6389  320.655   5.3181 25.76181 10.14457 
1 1 1    3    9   26 o  207.962   5.2832  145.903   7.3787   0.0000   0.0000  145.903   7.3787  ?   ?   207.962   5.2832      ?      ? 
1 1 1    3    9   27 f   63.645   6.3851   12.012   2.0271   16.739   5.3562   11.221   2.1900   69.671   11.448   57.619   5.6597 12.05231 12.77020 
1 1 1    3    9   28 f  232.619   4.7557  181.369   6.4524  187.586   12.935  179.310   7.4448  234.710   8.2063  230.528   4.8088 4.182251 9.511447 
1 1 1    3    9   29 o  156.748   4.7340   78.763   3.8565   90.779   9.2959   76.265   4.2384  163.090   8.4873  150.405   4.1962 12.68579 9.467920 
1 1 1    3    9   30 o   83.351   5.6598   22.897   2.4670   25.016   5.8182   22.432   2.7239   85.219   10.166   81.483   4.9778 3.735886 11.31955 
1 1 1    3    9   31 o  261.096   8.0552  232.773   14.124   0.0000   0.0000  232.773   14.124  ?   ?   261.096   8.0552      ?      ? 
1 1 1    3    9   32 o  170.585   4.7459   95.463   4.9415  107.814   9.3978   90.743   5.8095  177.487   7.8844  163.683   5.2849 13.80362 9.491761 
1 1 1    3    9   33 o  112.455   5.1682   42.501   3.0522   44.558   7.0823   42.031   3.3824  113.439   9.2966  111.471   4.5183 1.967705 10.33639 
1 1 1    3    9   34 o  103.415   5.4048   36.718   2.9761   36.862   6.7018   36.683   3.3216  102.794   9.7080  104.037   4.7541 -1.242516 10.80954 
1 1 1    3    9   35 o   93.464   4.2484   30.701   2.3941   27.878   4.3968   31.891   2.8544   89.937   7.2796   96.991   4.3822 -7.054916 8.496840 
1 1 1    3   10    0 o  165.328   3.8412   91.966   4.2597   0.0000   0.0000   91.966   4.2597  165.328   3.8412  165.328   3.8412 -0.000000 0.000000 
1 1 1    3   10    1 o  262.905   4.8445  232.265   8.5358  238.537   12.545  226.858   11.648  266.189   7.0175  259.622   6.6806 6.567078 9.688967 
1 1 1    3   10    2 f  267.321   7.1672  240.563   12.867  240.563   12.867   0.0000   0.0000  267.321   7.1672  ?   ?       ?      ? 
1 1 1    3   10    3 o  328.949   8.1035  364.473   17.902  364.473   17.902   0.0000   0.0000  328.949   8.1035  ?   ?       ?      ? 
1 1 1    3   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10    5 o  318.656   4.8322  338.310   9.6519  351.099   17.198  332.429   11.662  322.890   7.9308  314.422   5.5228 8.468201 9.664310 
1 1 1    3   10    6 o  149.987   3.5990   73.574   3.3020   80.543   6.2237   70.844   3.8955  154.768   5.9879  145.207   3.9947 9.561523 7.198076 
1 1 1    3   10    7 o  270.743   4.5741  250.191   7.6686  236.708   13.651  256.407   9.2694  265.261   7.6629  276.225   4.9969 -10.96387 9.148144 
1 1 1    3   10    8 o  283.497   4.3934  270.891   7.0701  268.862   14.622  271.510   8.0772  282.714   7.7011  284.279   4.2308 -1.565186 8.786763 
1 1 1    3   10    9 o  337.591   5.1674  384.328   10.919  380.187   19.282  386.283   13.248  336.160   8.5410  339.021   5.8187 -2.860260 10.33472 
1 1 1    3   10   10 o  318.717   4.9082  336.378   9.8353  356.205   17.506  327.233   11.889  325.403   8.0109  312.031   5.6735 13.37173 9.816475 
1 1 1    3   10   11 o  280.605   4.4576  267.015   7.1106  260.434   14.610  269.058   8.1397  278.225   7.8190  282.986   4.2830 -4.761475 8.915222 
1 1 1    3   10   12 o  350.977   5.1155  417.526   10.215  408.203   20.974  420.426   11.696  348.238   8.9682  353.715   4.9239 -5.476776 10.23096 
1 1 1    3   10   13 o  116.539   4.2603   45.861   2.5595   45.361   6.0215   45.971   2.8277  116.099   7.7229  116.979   3.5994 -0.8796844 8.520524 
1 1 1    3   10   14 o  439.780   6.1481  638.897   17.142  689.184   30.129  614.824   20.846  452.122   9.9227  427.437   7.2619 24.68546 12.29612 
1 1 1    3   10   15 o  292.124   5.5986  287.007   10.983   0.0000   0.0000  287.007   10.983  ?   ?   292.124   5.5986      ?      ? 
1 1 1    3   10   16 o  329.150   4.8800  360.451   9.2397  372.795   18.932  356.591   10.586  332.611   8.4754  325.689   4.8399 6.921661 9.759970 
1 1 1    3   10   17 o  131.804   4.1891   62.299   3.0580   51.687   6.2358   65.659   3.5089  123.839   7.4980  139.770   3.7382 -15.93159 8.378203 
1 1 1    3   10   18 o  123.737   4.6237   50.227   2.8304   53.604   7.1421   49.598   3.0828  126.005   8.4401  121.468   3.7790 4.536476 9.247487 
1 1 1    3   10   19 o  128.620   4.5867   55.640   3.9619   0.0000   0.0000   55.640   3.9619  ?   ?   128.620   4.5867      ?      ? 
1 1 1    3   10   20 o  290.638   5.0807  289.970   9.1709  272.761   16.202  298.085   11.125  283.851   8.4991  297.425   5.5696 -13.57349 10.16145 
1 1 1    3   10   21 o   80.534   5.1413   23.160   2.4701   19.091   4.4952   24.919   2.9565   75.053   8.9184   86.014   5.1181 -10.96099 10.28267 
1 1 1    3   10   22 o  163.922   4.2239   94.222   3.9094   83.961   7.9121   97.536   4.4967  157.576   7.4766  170.268   3.9325 -12.69133 8.447746 
1 1 1    3   10   23 o  261.882   4.6212  232.637   6.8854  229.748   14.161  233.532   7.8795  260.404   8.0977  263.360   4.4551 -2.956757 9.242311 
1 1 1    3   10   24 o  178.520   4.2203  109.445   4.3249  103.892   8.6926  111.272   4.9858  175.217   7.3872  181.822   4.0831 -6.605133 8.440536 
1 1 1    3   10   25 o  161.610   4.3442   83.689   3.8134   96.160   8.6733   80.701   4.2459  168.406   7.6689  154.813   4.0838 13.59265 8.688484 
1 1 1    3   10   26 o  253.134   4.9497  214.164   7.8169  225.761   14.090  209.008   9.3952  257.573   8.1457  248.694   5.6253 8.879318 9.899370 
1 1 1    3   10   27 o  195.915   4.5113  128.194   4.8787  133.230   10.597  126.839   5.4957  197.845   7.9758  193.985   4.2185 3.860184 9.022688 
1 1 1    3   10   28 o  135.120   4.6422   60.467   3.3587   64.477   7.6449   59.508   3.7388  137.406   8.2846  132.835   4.1911 4.570374 9.284392 
1 1 1    3   10   29 f  174.982   4.3877  105.020   4.5446  101.149   8.7482  106.451   5.3185  172.348   7.5582  177.615   4.4588 -5.266388 8.775399 
1 1 1    3   10   30 o   45.574   7.3112   7.0682   2.2377   0.0000   0.0000   7.0682   2.2377  ?   ?    45.574   7.3112      ?      ? 
1 1 1    3   10   31 o  149.707   7.1078   76.305   7.1461   0.0000   0.0000   76.305   7.1461  ?   ?   149.707   7.1078      ?      ? 
1 1 1    3   10   32 o   87.818   5.8378   26.230   2.6805   26.719   6.2090   26.118   2.9717   87.770   10.534   87.865   5.0362 -0.9449005E-01 11.67567 
1 1 1    3   10   33 o  112.494   5.4060   45.617   3.1853   39.864   7.0644   47.085   3.5686  107.023   9.8289  117.964   4.5046 -10.94099 10.81196 
1 1 1    3   10   34 o   60.083   4.9132   11.871   1.9177   14.454   3.2487   10.489   2.3757   64.790   7.4664   55.376   6.3883 9.413906 9.826353 
1 1 1    3   10   35 o   68.176   7.5697   17.591   2.4028   15.665   5.8999   17.974   2.6309   63.783   14.144   72.568   5.3985 -8.784969 15.13938 
1 1 1    3   11    0 f  645.397   13.505  1405.19   58.479   0.0000   0.0000  1405.19   58.479  645.397   13.505  645.397   13.505 -0.000000 0.000000 
1 1 1    3   11    1 f  648.045   13.589  1419.57   59.140   0.0000   0.0000  1419.57   59.140  ?   ?   648.045   13.589      ?      ? 
1 1 1    3   11    2 o  200.065   5.8306  134.557   7.8339   0.0000   0.0000  134.557   7.8339  ?   ?   200.065   5.8306      ?      ? 
1 1 1    3   11    3 o  335.608   7.9148  378.964   17.839   0.0000   0.0000  378.964   17.839  ?   ?   335.608   7.9148      ?      ? 
1 1 1    3   11    4 f  283.581   4.5770  269.389   8.1315  273.113   14.424  267.655   9.8450  284.949   7.5375  282.214   5.1945 2.734589 9.154058 
1 1 1    3   11    5 o  348.359   5.2231  409.484   11.416  404.411   20.060  411.914   13.884  346.655   8.6166  350.062   5.9058 -3.407135 10.44628 
1 1 1    3   11    6 o  118.653   3.6539   47.820   2.2467   46.506   5.2288   48.118   2.4880  117.614   6.6199  119.692   3.0953 -2.077896 7.307775 
1 1 1    3   11    7 o  421.181   5.5743  591.216   13.516  607.146   27.618  586.199   15.498  424.705   9.6829  417.656   5.5255 7.048615 11.14853 
1 1 1    3   11    8 o  323.818   4.7675  354.651   8.7820  348.688   18.063  356.497   10.050  321.906   8.3553  325.730   4.5941 -3.824615 9.535057 
1 1 1    3   11    9 o  135.689   3.7873   57.249   3.0855   72.368   6.1745   52.217   3.5621  146.712   6.2668  124.666   4.2547 22.04647 7.574622 
1 1 1    3   11   10 o  286.736   4.7010  275.886   8.4118  277.866   15.006  274.979   10.158  287.419   7.7742  286.053   5.2876 1.365601 9.401971 
1 1 1    3   11   11 o  159.209   3.9032   85.117   3.8047   85.441   7.0160   84.982   4.5284  159.386   6.5546  159.032   4.2400 0.3544312 7.806457 
1 1 1    3   11   12 f  232.971   4.8462  182.407   7.5514  184.248   11.222  180.883   10.209  234.028   7.1401  231.915   6.5545 2.112869 9.692424 
1 1 1    3   11   13 o  452.653   6.3354  683.212   18.052  711.769   31.929  669.795   21.885  459.245   10.353  446.061   7.3058 13.18408 12.67088 
1 1 1    3   11   14 o  157.625   4.2999   81.836   4.1566   87.863   7.7652   79.415   4.9209  161.551   7.1573  153.699   4.7674 7.851883 8.599721 
1 1 1    3   11   15 o  436.193   7.2881  642.346   21.348  652.337   30.347  632.558   30.037  439.556   10.280  432.829   10.333 6.727142 14.57623 
1 1 1    3   11   16 o   87.911   4.2913   26.957   2.0441   24.434   4.4023   27.650   2.3081   85.123   7.7008   90.698   3.7893 -5.574310 8.582582 
1 1 1    3   11   17 o   73.217   5.0883   20.404   2.0102   14.114   4.0177   22.505   2.3217   64.622   9.2577   81.811   4.2258 -17.18880 10.17657 
1 1 1    3   11   18 f  231.953   4.9786  181.014   7.7554   0.0000   0.0000  181.014   7.7554  ?   ?   231.953   4.9786      ?      ? 
1 1 1    3   11   19 o  211.541   4.8534  150.663   6.8950   0.0000   0.0000  150.663   6.8950  ?   ?   211.541   4.8534      ?      ? 
1 1 1    3   11   20 o  178.229   4.2569  106.848   4.7333  107.837   8.4496  106.396   5.7140  178.690   7.0412  177.767   4.7862 0.9229889 8.513883 
1 1 1    3   11   21 o  172.944   4.3713  103.814   4.6747   93.269   8.2173  108.860   5.6840  166.088   7.3672  179.800   4.7073 -13.71202 8.742673 
1 1 1    3   11   22 o   74.574   4.6650   17.726   2.0619   21.064   4.1625   16.641   2.3735   78.872   7.8586   70.277   5.0291 8.594589 9.330017 
1 1 1    3   11   23 o  204.491   4.3074  142.352   4.9701  138.878   10.313  143.403   5.6723  202.565   7.5810  206.417   4.0919 -3.851715 8.614793 
1 1 1    3   11   24 o   33.327   7.0538   3.7912   1.5798   3.6224   3.0667   3.8522   1.8433   33.619   11.397   33.036   8.3145 0.5828972 14.10762 
1 1 1    3   11   25 o   54.687   7.6408   11.648   1.7148   8.8281   5.1919   11.993   1.8167   49.729   14.593   59.644   4.5355 -9.914398 15.28156 
1 1 1    3   11   26 o  135.274   4.9446   61.318   4.1030   64.009   7.6040   60.213   4.8734  137.061   8.2610  133.486   5.4363 3.575943 9.889226 
1 1 1    3   11   27 o   57.455   7.6260   11.420   2.2215   11.873   5.2738   11.323   2.4494   57.108   13.886   57.802   6.3098 -0.6941338 15.25195 
1 1 1    3   11   28 o  120.028   5.0387   50.814   3.2071   45.869   7.0825   52.090   3.5970  115.772   9.1094  124.284   4.3096 -8.512589 10.07742 
1 1 1    3   11   29 o  269.556   4.9515  244.682   7.6286  251.371   15.722  242.622   8.7243  271.095   8.6357  268.018   4.8470 3.076691 9.902995 
1 1 1    3   11   30 o   68.621   6.7201   16.001   3.0969   0.0000   0.0000   16.001   3.0969  ?   ?    68.621   6.7201      ?      ? 
1 1 1    3   11   31 o   86.194   5.6675   25.274   3.2648   27.232   4.9201   23.734   4.3640   89.111   8.2215   83.277   7.8031 5.833519 11.33495 
1 1 1    3   11   32 o  155.182   5.0455   86.313   4.1708   75.969   9.0733   89.084   4.6964  148.062   9.1250  162.302   4.3088 -14.24001 10.09109 
1 1 1    3   11   33 o   69.377   7.0688   17.204   2.3715   16.818   5.6961   17.285   2.6084   67.452   13.046   71.302   5.4472 -3.849861 14.13767 
1 1 1    3   11   34 o   26.016   7.9848   0.0666   1.8537   1.7205   4.9279  -0.2060   2.0007   32.817   13.616   19.214   8.3441 13.60350 15.96950 
1 1 1    3   12    0 o  425.530   9.4224  609.633   26.897   0.0000   0.0000  609.633   26.897  425.530   9.4224  425.530   9.4224 -0.000000 0.000000 
1 1 1    3   12    1 f  696.867   14.522  1639.65   67.962   0.0000   0.0000  1639.65   67.962  ?   ?   696.867   14.522      ?      ? 
1 1 1    3   12    2 o  693.258   10.304  1622.54   47.968  1634.80   68.320  1610.62   67.363  695.828   14.620  690.689   14.523 5.139099 20.60722 
1 1 1    3   12    3 o  260.280   4.3980  226.826   7.1742  230.167   12.720  225.267   8.6879  261.634   7.2394  258.926   4.9962 2.707184 8.796070 
1 1 1    3   12    4 o   44.216   6.2448   6.2546   1.5431   7.6065   3.3293   5.8847   1.7414   46.592   10.844   41.841   6.1974 4.750431 12.48960 
1 1 1    3   12    5 o  273.578   4.5240  249.359   7.7568  257.988   13.816  245.387   9.3735  276.940   7.4288  270.215   5.1653 6.725189 9.048035 
1 1 1    3   12    6 o  148.829   3.7797   76.799   2.9709   70.660   6.6494   78.330   3.3207  144.951   6.8307  152.707   3.2380 -7.755493 7.559366 
1 1 1    3   12    7 o  338.289   4.7887  378.560   9.2670  396.665   19.206  373.066   10.580  343.364   8.3292  333.214   4.7279 10.14914 9.577454 
1 1 1    3   12    8 o  168.878   3.7000   92.768   3.4325  101.245   7.6060   90.600   3.8464  173.527   6.5268  164.229   3.4875 9.297546 7.400085 
1 1 1    3   12    9 o  229.553   4.3193  177.794   6.0992  175.689   11.111  178.702   7.2968  228.511   7.2405  230.595   4.7118 -2.083740 8.638671 
1 1 1    3   12   10 o  129.520   3.8579   55.966   2.6751   57.094   6.0381   55.691   2.9840  130.283   6.9012  128.756   3.4509 1.527161 7.715876 
1 1 1    3   12   11 o  215.892   3.9616  156.193   4.8380  157.716   10.099  155.740   5.5117  216.491   6.9459  215.292   3.8121 1.199509 7.923207 
1 1 1    3   12   12 o  218.772   3.9967  159.535   4.9549  163.659   10.356  158.311   5.6426  220.495   6.9936  217.049   3.8711 3.445465 7.993487 
1 1 1    3   12   13 o  264.832   4.3680  233.754   6.5587  240.040   13.701  231.885   7.4703  266.991   7.6410  262.673   4.2348 4.317719 8.736049 
1 1 1    3   12   14 o  187.815   4.1554  119.402   4.2713  117.456   9.2729  119.926   4.8122  186.726   7.3947  188.904   3.7932 -2.177917 8.310793 
1 1 1    3   12   15 o  150.194   4.4558   76.662   4.0539   74.390   7.5434   77.585   4.8071  148.514   7.5632  151.874   4.7131 -3.360733 8.911548 
1 1 1    3   12   16 o  160.646   5.5617   87.109   5.9947   85.685   8.6236   88.440   8.3391  159.357   8.0580  161.935   7.6681 -2.578033 11.12340 
1 1 1    3   12   17 o  242.081   4.1707  197.073   6.7804   0.0000   0.0000  197.073   6.7804  ?   ?   242.081   4.1707      ?      ? 
1 1 1    3   12   18 o  164.494   6.3140   91.275   6.9750   0.0000   0.0000   91.275   6.9750  ?   ?   164.494   6.3140      ?      ? 
1 1 1    3   12   19 o   97.179   4.9959   32.460   3.1976   28.141   4.8095   35.882   4.2808   91.216   7.8512  103.142   6.1801 -11.92655 9.991741 
1 1 1    3   12   20 o   37.224   6.9490   4.6232   1.6627   5.6376   3.0001   4.1735   1.9976   40.021   10.878   34.427   8.6506 5.594486 13.89794 
1 1 1    3   12   21 o  228.654   4.6432  179.037   6.5619  170.224   11.728  183.053   7.9172  224.230   7.7881  233.079   5.0579 -8.848633 9.286413 
1 1 1    3   12   22 o   86.866   4.7338   26.330   2.5157   23.400   4.4907   27.670   3.0369   83.110   8.0458   90.622   4.9901 -7.512169 9.467635 
1 1 1    3   12   23 o  233.564   4.7280  185.014   6.8980  183.517   12.226  185.714   8.3549  232.532   7.8290  234.597   5.3030 -2.064423 9.455961 
1 1 1    3   12   24 o  123.524   4.7206   48.753   3.4826   58.123   6.9476   45.609   4.0248  130.795   7.9095  116.253   5.1553 14.54189 9.441274 
1 1 1    3   12   25 o  209.844   4.4962  146.581   5.2379  153.704   11.313  144.638   5.9094  212.540   7.9259  207.148   4.2479 5.392044 8.992420 
1 1 1    3   12   26 o   42.734   8.9421   6.1382   2.4420   6.7721   5.1144   5.9510   2.7793   44.611   14.711   40.856   10.170 3.754494 17.88422 
1 1 1    3   12   27 o  155.892   4.7190   78.518   4.5093   92.066   8.5823   73.351   5.2999  164.463   7.7704  147.321   5.3568 17.14188 9.437942 
1 1 1    3   12   28 o  102.561   5.1909   34.934   2.7712   37.185   6.5374   34.441   3.0597  104.102   9.3509  101.019   4.5101 3.082703 10.38175 
1 1 1    3   12   29 o  101.133   4.4516   34.520   3.0235   0.0000   0.0000   34.520   3.0235  ?   ?   101.133   4.4516      ?      ? 
1 1 1    3   12   30 o   49.317   7.9624   8.3225   2.6372   0.0000   0.0000   8.3225   2.6372  ?   ?    49.317   7.9624      ?      ? 
1 1 1    3   12   31 o   76.592   5.0050   20.306   2.4316   19.090   4.1196   20.956   3.0123   74.593   8.2237   78.590   5.7073 -3.996834 10.01010 
1 1 1    3   12   32 o   84.081   5.6318   20.894   2.4013   29.972   6.2415   19.317   2.6016   92.699   10.026   75.464   5.1334 17.23431 11.26364 
1 1 1    3   12   33 o   62.026   4.9538   13.396   1.8629   12.791   3.4351   13.648   2.2173   60.706   8.4258   63.346   5.2120 -2.640289 9.907533 
1 1 1    3   12   34 o   78.961   6.3843   21.383   2.4067   22.691   6.2577   21.156   2.6072   79.096   11.781   78.826   4.9251 0.2701263 12.76866 
1 1 1    3   13    0 o  207.341   5.8956  144.778   8.1943   0.0000   0.0000  144.778   8.1943  207.341   5.8956  207.341   5.8956 -0.000000 0.000000 
1 1 1    3   13    1 o  266.333   6.7981  238.502   12.159   0.0000   0.0000  238.502   12.159  ?   ?   266.333   6.7981      ?      ? 
1 1 1    3   13    2 f  330.741   7.8874  367.956   17.519   0.0000   0.0000  367.956   17.519  ?   ?   330.741   7.8874      ?      ? 
1 1 1    3   13    3 o  434.301   6.9684  634.616   20.317  652.314   29.223  618.059   28.265  440.153   9.8861  428.448   9.8234 11.70526 13.93679 
1 1 1    3   13    4 f  499.392   7.8005  840.691   26.150  833.302   37.428  847.739   36.552  497.217   11.209  501.566   10.852 -4.348114 15.60096 
1 1 1    3   13    5 o  150.666   3.8862   74.856   3.6043   79.918   6.6817   72.779   4.2804  154.160   6.4539  147.173   4.3308 6.987015 7.772314 
1 1 1    3   13    6 o  482.580   6.6110  780.502   20.160  796.650   35.220  772.632   24.587  486.008   10.791  479.152   7.6408 6.855286 13.22204 
1 1 1    3   13    7 o  165.312   3.8101   92.638   3.4049   90.549   7.5058   93.179   3.8207  164.077   6.8117  166.547   3.4160 -2.469894 7.620245 
1 1 1    3   13    8 o  239.956   4.3667  191.693   6.4472  198.448   11.875  188.870   7.6771  242.854   7.2813  237.058   4.8222 5.795914 8.733334 
1 1 1    3   13    9 o  568.529   7.5809  1086.39   27.164  1105.38   47.652  1077.25   33.061  571.669   12.412  565.389   8.7072 6.279480 15.16173 
1 1 1    3   13   10 f  344.463   4.9902  398.345   9.7929  401.508   20.220  397.376   11.193  345.124   8.7239  343.803   4.8479 1.320923 9.980404 
1 1 1    3   13   11 o  207.577   4.0819  141.820   4.6320  150.285   10.259  139.652   5.1913  211.289   7.2298  203.864   3.7918 7.424469 8.163844 
1 1 1    3   13   12 o  281.552   4.4894  266.499   7.1784  267.299   14.872  266.256   8.1965  281.660   7.8621  281.444   4.3365 0.2159729 8.978745 
1 1 1    3   13   13 o   47.728   5.8570   7.9123   1.4632   7.7054   3.2492   7.9649   1.6387   46.797   10.586   48.659   5.0147 -1.861771 11.71394 
1 1 1    3   13   14 o  256.237   4.4319  222.883   6.3855  217.920   13.329  224.361   7.2746  254.159   7.8092  258.315   4.1934 -4.156662 8.863891 
1 1 1    3   13   15 o  228.492   5.9704  176.631   9.1402  165.067   13.045  187.784   12.811  221.079   8.7861  235.906   8.0862 -14.82657 11.94080 
1 1 1    3   13   16 o  308.774   5.2199  325.169   10.082  312.755   17.685  331.147   12.272  304.046   8.6609  313.501   5.8290 -9.454834 10.43977 
1 1 1    3   13   17 o   48.865   5.8473   8.0499   1.9189   0.0000   0.0000   8.0499   1.9189  ?   ?    48.865   5.8473      ?      ? 
1 1 1    3   13   18 o  148.863   4.4712   74.592   4.4700   0.0000   0.0000   74.592   4.4700  ?   ?   148.863   4.4712      ?      ? 
1 1 1    3   13   19 o   16.530   5.4545  -1.3010   1.2930  -4.4157   2.9428  -0.5557   1.4394   17.587   8.4627   15.472   6.8841 2.115085 10.90903 
1 1 1    3   13   20 o  184.251   4.4787  118.192   5.0766  105.431   8.9856  124.175   6.1526  176.500   7.5807  192.003   4.7716 -15.50244 8.957389 
1 1 1    3   13   21 o  140.147   3.9777   64.161   3.1662   70.179   6.6939   62.426   3.5937  144.091   6.9175  136.203   3.9288 7.887711 7.955307 
1 1 1    3   13   22 o  119.272   4.3344   51.202   2.8476   42.598   5.8489   53.875   3.2600  112.041   7.7732  126.504   3.8373 -14.46268 8.668799 
1 1 1    3   13   23 o   33.198   6.8379   3.6069   1.4681   4.3226   2.9005   3.3604   1.7022   35.511   11.016   30.886   8.1047 4.624756 13.67583 
1 1 1    3   13   24 o  215.343   5.1070  154.246   5.5464  162.302   13.590  152.636   6.0755  217.886   9.2872  212.801   4.2512 5.084808 10.21394 
1 1 1    3   13   25 o   52.567   7.6823   9.5249   1.9141   9.8604   5.1237   9.4705   2.0635   52.214   14.225   52.920   5.8064 -0.7055817 15.36462 
1 1 1    3   13   26 o   67.977   7.3127   18.093   2.2970   13.405   5.4752   19.095   2.5304   60.760   13.740   75.193   5.0109 -14.43284 14.62532 
1 1 1    3   13   27 o   40.131   9.4909   4.9760   2.6506   6.3311   5.5381   4.5734   3.0188   43.949   15.301   36.313   11.233 7.635551 18.98176 
1 1 1    3   13   28 o  152.422   4.7400   81.334   4.4275   72.732   7.8869   85.292   5.3500  145.976   8.0452  158.868   5.0145 -12.89220 9.479965 
1 1 1    3   13   29 o   44.872   10.701   7.2475   3.1796   0.0000   0.0000   7.2475   3.1796  ?   ?    44.872   10.701      ?      ? 
1 1 1    3   13   30 o   80.795   7.6915   22.305   4.1734   0.0000   0.0000   22.305   4.1734  ?   ?    80.795   7.6915      ?      ? 
1 1 1    3   13   31 o  108.925   4.2212   39.494   3.0017   44.073   4.9611   36.850   3.7701  113.663   6.4993  104.188   5.3881 9.474159 8.442346 
1 1 1    3   13   32 o  160.542   5.0200   88.441   4.8430   88.674   9.1782   88.352   5.7014  159.883   8.5480  161.201   5.2665 -1.318054 10.04009 
1 1 1    3   13   33 o   36.769   8.6761   2.8306   2.1286   9.0836   5.0208   1.4604   2.3503   48.630   14.373   24.909   9.7216 23.72110 17.35227 
1 1 1    3   14    0 o  195.171   5.3211  128.585   6.9438  121.040   9.7337  136.403   9.9088  189.293   7.6856  201.048   7.3613 -0.000000 0.000000 
1 1 1    3   14    1 o  409.473   4.7471  563.697   13.052  576.989   18.675  551.005   18.248  414.190   6.7136  404.756   6.7133 9.433350 9.494253 
1 1 1    3   14    2 o  482.640   5.3852  783.717   17.454  796.384   24.847  771.379   24.522  486.491   7.6053  478.789   7.6264 7.701263 10.77046 
1 1 1    3   14    3 o  207.012   3.3438  143.852   4.6373  146.292   6.8253  141.760   6.3200  208.636   4.8713  205.389   4.5819 3.247116 6.687531 
1 1 1    3   14    4 o  191.570   3.9658  122.972   4.7713  124.551   8.4219  122.225   5.7901  192.430   6.5169  190.709   4.5209 1.721039 7.931509 
1 1 1    3   14    5 o  535.017   8.3527  967.087   30.006  942.357   42.243  992.273   42.631  528.086   11.911  541.948   11.713 -13.86212 16.70547 
1 1 1    3   14    6 o  280.302   7.2850  264.510   13.713   0.0000   0.0000  264.510   13.713  ?   ?   280.302   7.2850      ?      ? 
1 1 1    3   14    7 o  384.648   6.2414  497.796   16.123   0.0000   0.0000  497.796   16.123  ?   ?   384.648   6.2414      ?      ? 
1 1 1    3   14    8 o  428.208   9.4741  618.425   27.245   0.0000   0.0000  618.425   27.245  ?   ?   428.208   9.4741      ?      ? 
1 1 1    3   14    9 o   96.444   4.9521   31.271   3.2075   0.0000   0.0000   31.271   3.2075  ?   ?    96.444   4.9521      ?      ? 
1 1 1    3   14   10 o  207.353   4.4507  144.542   6.1977   0.0000   0.0000  144.542   6.1977  ?   ?   207.353   4.4507      ?      ? 
1 1 1    3   14   11 o  280.868   4.7748  268.402   8.2240  259.308   14.971  272.332   9.8419  277.229   8.0413  284.506   5.1511 -7.276733 9.549644 
1 1 1    3   14   12 o   52.377   7.0565   10.386   1.7845   8.0750   4.3616   10.851   1.9556   47.965   13.148   56.788   5.1278 -8.823074 14.11300 
1 1 1    3   14   13 o  561.672   7.6296  1069.11   26.874  1066.59   47.348  1070.31   32.641  560.318   12.583  563.025   8.6325 -2.706665 15.25929 
1 1 1    3   14   14 o  296.956   4.8087  301.222   8.0346  290.166   16.688  304.559   9.1670  293.023   8.4802  300.888   4.5366 -7.865143 9.617421 
1 1 1    3   14   15 o  169.183   4.5957  102.440   4.7016   82.299   8.3010  111.953   5.7048  155.997   7.9236  182.368   4.6580 -26.37112 9.191321 
1 1 1    3   14   16 o  149.639   4.7217   75.383   4.7450   0.0000   0.0000   75.383   4.7450  ?   ?   149.639   4.7217      ?      ? 
1 1 1    3   14   17 o  341.594   6.0433  393.680   13.864   0.0000   0.0000  393.680   13.864  ?   ?   341.594   6.0433      ?      ? 
1 1 1    3   14   18 o   28.960   7.6663   2.0286   1.5215   2.3251   4.1206   1.9818   1.6372   32.995   12.874   24.924   8.3281 8.070826 15.33263 
1 1 1    3   14   19 o  110.481   3.9048   37.539   2.4109   47.877   5.3915   34.955   2.6954  119.041   6.7441  101.921   3.9379 17.11949 7.809567 
1 1 1    3   14   20 o   92.801   4.4849   29.417   2.5296   28.297   4.6683   29.882   3.0097   91.420   7.6037   94.182   4.7584 -2.762001 8.969880 
1 1 1    3   14   21 o  221.977   4.1903  165.952   6.2466   0.0000   0.0000  165.952   6.2466  ?   ?   221.977   4.1903      ?      ? 
1 1 1    3   14   22 o  279.565   4.8414  269.942   7.6912  255.121   15.656  274.657   8.8303  273.719   8.5167  285.411   4.6069 -11.69211 9.682887 
1 1 1    3   14   23 o   80.999   4.9349   22.175   2.2168   22.404   4.7491   22.111   2.5066   81.032   8.7270   80.965   4.6100 0.6679535E-01 9.869781 
1 1 1    3   14   24 f  167.583   4.3909   96.242   4.1086   92.947   8.6240   97.209   4.6730  165.321   7.7676  169.844   4.0969 -4.523544 8.781796 
1 1 1    3   14   25 o  148.231   4.7010   73.998   3.7301   75.421   8.4010   73.648   4.1630  148.663   8.4146  147.799   4.1941 0.8634186 9.401938 
1 1 1    3   14   26 o  212.636   4.7099  152.250   5.4788  155.702   11.993  151.340   6.1591  213.471   8.3656  211.800   4.3301 1.670624 9.419803 
1 1 1    3   14   27 o  141.322   4.3404   66.837   4.0216   71.618   6.5216   63.904   5.1085  145.223   6.6869  137.422   5.5353 7.801102 8.680720 
1 1 1    3   14   28 o  106.956   4.3959   38.618   3.1575   0.0000   0.0000   38.618   3.1575  ?   ?   106.956   4.3959      ?      ? 
1 1 1    3   14   29 o   40.238   9.7721   5.8083   2.6144   0.0000   0.0000   5.8083   2.6144  ?   ?    40.238   9.7721      ?      ? 
1 1 1    3   14   30 o   90.778   6.1519   29.956   3.0879   25.781   6.3321   31.259   3.5369   85.633   11.011   95.924   5.4904 -10.29175 12.30375 
1 1 1    3   14   31 o   31.005   7.4691   3.1657   1.9284   1.6769   3.0006   4.2132   2.5170   27.675   10.929   34.335   10.184 -6.660032 14.93822 
1 1 1    3   14   32 o   68.809   7.2463   17.152   2.3366   16.698   5.8096   17.239   2.5522   66.493   13.472   71.124   5.3431 -4.631119 14.49256 
1 1 1    3   15    0 o  271.204   6.5494  249.172   11.817  283.876   16.809  215.258   16.617  290.099   8.6453  252.309   9.8406 -0.000000 0.000000 
1 1 1    3   15    1 o  523.639   5.7603  923.735   20.256  932.856   28.820  914.831   28.476  526.192   8.1556  521.087   8.1371 5.104553 11.52067 
1 1 1    3   15    2 o  266.656   3.6674  239.339   6.5593  232.775   9.4347  245.480   9.1254  263.103   5.3396  270.209   5.0288 -7.106445 7.334843 
1 1 1    3   15    3 o  440.137   5.0393  652.010   14.894  662.743   21.217  641.583   20.913  443.709   7.1202  436.566   7.1330 7.142853 10.07852 
1 1 1    3   15    4 o  395.095   4.6603  525.279   12.364  524.474   17.625  526.060   17.348  394.789   6.6476  395.400   6.5331 -0.6109924 9.320552 
1 1 1    3   15    5 o  252.041   3.6128  213.493   6.1118  216.100   8.8128  211.078   8.4834  253.518   5.1762  250.564   5.0415 2.954178 7.225669 
1 1 1    3   15    6 o  136.521   3.2714   62.999   2.9777   59.263   4.4054   66.141   4.0405  132.764   4.9410  140.278   4.2890 -7.514832 6.542823 
1 1 1    3   15    7 o  313.338   4.5130  330.084   9.4966   0.0000   0.0000  330.084   9.4966  ?   ?   313.338   4.5130      ?      ? 
1 1 1    3   15    8 o  116.602   3.9606   43.885   2.6358   49.339   5.5700   42.311   2.9920  121.014   6.8538  112.189   3.9711 8.824539 7.921124 
1 1 1    3   15    9 o   32.370   6.1476   3.4829   1.0314   3.2135   2.9670   3.5199   1.1000   32.396   11.204   32.345   5.0640 0.5132294E-01 12.29513 
1 1 1    3   15   10 f  256.317   4.3173  223.814   6.2385  216.452   12.939  226.044   7.1208  253.340   7.6049  259.293   4.0893 -5.953140 8.634660 
1 1 1    3   15   11 o   66.988   4.9229   14.470   1.5395   16.049   4.2068   14.226   1.6542   68.921   9.0887   65.055   3.7864 3.866646 9.845872 
1 1 1    3   15   12 o  105.942   3.4412   37.729   2.4483   0.0000   0.0000   37.729   2.4483  ?   ?   105.942   3.4412      ?      ? 
1 1 1    3   15   13 o   64.403   3.8798   13.951   1.6781   0.0000   0.0000   13.951   1.6781  ?   ?    64.403   3.8798      ?      ? 
1 1 1    3   15   14 o  182.239   4.4878  111.780   5.4924   0.0000   0.0000  111.780   5.4924  ?   ?   182.239   4.4878      ?      ? 
1 1 1    3   15   15 o  380.423   6.4960  488.504   16.596   0.0000   0.0000  488.504   16.596  ?   ?   380.423   6.4960      ?      ? 
1 1 1    3   15   16 o  248.729   7.3740  209.133   12.318   0.0000   0.0000  209.133   12.318  ?   ?   248.729   7.3740      ?      ? 
1 1 1    3   15   17 o  187.001   4.6442  117.764   5.8324   0.0000   0.0000  117.764   5.8324  ?   ?   187.001   4.6442      ?      ? 
1 1 1    3   15   18 o  108.255   4.5669   39.462   3.3202   0.0000   0.0000   39.462   3.3202  ?   ?   108.255   4.5669      ?      ? 
1 1 1    3   15   19 f   46.287   7.4494   8.0980   2.3122   4.6123   3.7422   10.250   2.9406   37.604   12.591   54.971   7.9655 -17.36693 14.89888 
1 1 1    3   15   20 o  127.963   4.5717   55.879   3.8867   50.818   5.7662   60.093   5.2617  122.527   7.0076  133.399   5.8733 -10.87241 9.143372 
1 1 1    3   15   21 o  120.220   4.3414   48.657   3.1955   49.487   5.9063   48.314   3.7996  120.757   7.2830  119.683   4.7274 1.074318 8.682704 
1 1 1    3   15   22 o  146.130   4.2217   70.720   3.3586   74.908   7.4697   69.659   3.7601  148.463   7.4919  143.796   3.8937 4.666504 8.443309 
1 1 1    3   15   23 o  111.289   4.2819   37.256   2.6051   50.337   6.0732   34.306   2.8839  121.701   7.4308  100.877   4.2569 20.82343 8.563783 
1 1 1    3   15   24 o  148.046   4.3828   74.912   3.5488   73.065   7.6825   75.412   4.0012  146.500   7.8086  149.592   3.9828 -3.092194 8.765657 
1 1 1    3   15   25 o   98.329   5.1880   35.781   2.7917   27.848   5.6609   38.330   3.2091   90.085   9.3571  106.573   4.4838 -16.48746 10.37590 
1 1 1    3   15   26 o  124.704   4.7683   50.947   3.2168   56.043   7.2751   49.709   3.5864  128.035   8.4609  121.373   4.3999 6.661926 9.536565 
1 1 1    3   15   27 f   34.174   8.9793   3.3704   2.6674   1.5406   4.9678   4.1117   3.1619   33.332   13.736   35.016   11.568 -1.683933 17.95859 
1 1 1    3   15   28 o   41.176   9.1127   6.0550   2.4533   0.0000   0.0000   6.0550   2.4533  ?   ?    41.176   9.1127      ?      ? 
1 1 1    3   15   29 o   37.294   9.7662   5.0194   2.4750   0.0000   0.0000   5.0194   2.4750  ?   ?    37.294   9.7662      ?      ? 
1 1 1    3   15   30 o   73.808   7.3148   19.496   2.6943   19.101   6.2235   19.587   2.9889   71.796   13.400   75.820   5.8699 -4.023918 14.62951 
1 1 1    3   15   31 o   59.565   5.7120   13.291   1.9995   10.212   3.4289   14.878   2.4613   53.076   9.9861   66.055   5.5485 -12.97854 11.42403 
1 1 1    3   16    0 o  393.807   5.7051  522.646   14.092  522.157   24.794  522.879   17.127  393.434   9.3961  394.181   6.4736 -0.000000 0.000000 
1 1 1    3   16    1 o  133.308   6.9398   60.057   6.2123   61.171   8.8017   58.953   8.7693  134.545   9.7411  132.071   9.8870 2.474365 13.87956 
1 1 1    3   16    2 o  152.932   3.1921   78.638   3.2595   78.718   4.8804   78.573   4.3794  152.991   4.7500  152.873   4.2657 0.1172485 6.384234 
1 1 1    3   16    3 o  285.409   3.8239  274.098   7.3276  274.778   10.484  273.449   10.245  285.749   5.4634  285.069   5.3516 0.6791992 7.647740 
1 1 1    3   16    4 o  184.978   3.3074  115.280   4.0961  112.385   5.9892  117.825   5.6144  182.779   4.8792  187.177   4.4664 -4.398880 6.614780 
1 1 1    3   16    5 o  194.430   3.3357  126.890   4.3510  133.750   6.3261  120.732   5.9938  199.406   4.7239  189.454   4.7109 9.951324 6.671425 
1 1 1    3   16    6 o  110.216   3.3823   40.826   2.4903   41.200   3.7256   40.524   3.3482  110.663   5.0131  109.770   4.5419 0.8934479 6.764587 
1 1 1    3   16    7 o  438.495   6.2705  648.426   17.358  646.478   21.189  652.402   30.267  437.930   7.2045  439.060   10.265 -1.129242 12.54091 
1 1 1    3   16    8 o  328.550   5.0862  356.961   10.403  382.217   18.907  345.995   12.458  336.503   8.3665  320.598   5.7863 15.90552 10.17250 
1 1 1    3   16    9 o   84.417   4.5110   21.857   1.7132   27.036   5.0162   21.173   1.8228   89.467   8.3488   79.368   3.4197 10.09886 9.022039 
1 1 1    3   16   10 o  172.623   3.8286  101.137   3.6561   99.005   7.8100  101.736   4.1374  171.298   6.7890  173.949   3.5417 -2.650757 7.657278 
1 1 1    3   16   11 o   62.529   4.3485   12.002   1.4288   15.157   3.4681   11.358   1.5681   66.954   7.7130   58.104   4.0186 8.850643 8.697097 
1 1 1    3   16   12 o  162.527   4.0232   91.020   3.5215   85.700   7.7217   92.417   3.9570  159.276   7.2189  165.778   3.5543 -6.501831 8.046424 
1 1 1    3   16   13 o  173.864   3.9855  101.162   3.7688  103.187   8.3229  100.641   4.2270  174.749   7.0920  172.980   3.6387 1.769592 7.970940 
1 1 1    3   16   14 o  163.690   3.9965   87.521   3.5313   95.112   7.9995   85.684   3.9356  167.774   7.0998  159.607   3.6717 8.166473 7.992990 
1 1 1    3   16   15 o  164.354   4.3737   90.929   4.8275   0.0000   0.0000   90.929   4.8275  ?   ?   164.354   4.3737      ?      ? 
1 1 1    3   16   16 o  146.091   6.4614   72.069   6.3393   0.0000   0.0000   72.069   6.3393  ?   ?   146.091   6.4614      ?      ? 
1 1 1    3   16   17 o  112.097   4.1088   37.793   2.3980   50.028   5.9486   35.419   2.6204  121.597   7.2845  102.598   3.8031 18.99896 8.217550 
1 1 1    3   16   18 o   92.391   4.6635   30.066   2.2664   26.973   5.0556   30.844   2.5354   89.070   8.4518   95.712   3.9445 -6.641624 9.326934 
1 1 1    3   16   19 o   96.806   4.6538   31.424   2.6814   32.332   5.2057   31.096   3.1283   97.581   7.9437   96.031   4.8507 1.549690 9.307579 
1 1 1    3   16   20 f   73.377   5.2692   17.950   1.9438   18.797   4.7754   17.781   2.1281   74.126   9.5928   72.629   4.3630 1.497345 10.53839 
1 1 1    3   16   21 o  133.901   4.2550   62.658   3.1446   57.164   6.6074   64.267   3.5755  129.678   7.5870  138.124   3.8545 -8.446106 8.510040 
1 1 1    3   16   22 o  118.536   3.9590   47.359   3.1516   0.0000   0.0000   47.359   3.1516  ?   ?   118.536   3.9590      ?      ? 
1 1 1    3   16   23 o  113.732   4.1001   43.600   3.1317   0.0000   0.0000   43.600   3.1317  ?   ?   113.732   4.1001      ?      ? 
1 1 1    3   16   24 o   56.876   6.0167   10.961   2.2982   0.0000   0.0000   10.961   2.2982  ?   ?    56.876   6.0167      ?      ? 
1 1 1    3   16   25 f   65.343   6.1334   14.475   2.6915   0.0000   0.0000   14.475   2.6915  ?   ?    65.343   6.1334      ?      ? 
1 1 1    3   16   26 o  184.547   5.1775  115.216   6.4168   0.0000   0.0000  115.216   6.4168  ?   ?   184.547   5.1775      ?      ? 
1 1 1    3   16   27 o  145.280   7.8471   72.188   7.6561   0.0000   0.0000   72.188   7.6561  ?   ?   145.280   7.8471      ?      ? 
1 1 1    3   16   28 o   77.974   10.543   21.302   5.5207   0.0000   0.0000   21.302   5.5207  ?   ?    77.974   10.543      ?      ? 
1 1 1    3   16   29 o   80.964   6.2148   24.971   2.8639   18.139   5.3405   27.729   3.3930   71.652   11.098   90.276   5.5965 -18.62340 12.42966 
1 1 1    3   16   30 o  102.320   5.6411   35.821   3.7952   38.430   6.0992   34.173   4.8481  105.049   8.6455   99.591   7.2487 5.458130 11.28221 
1 1 1    3   17    0 o   37.709   10.125   6.5716   3.0073   10.462   4.0895   1.9901   4.4377   50.903   13.839   24.515   14.785 -0.000000 0.000000 
1 1 1    3   17    1 f  243.943   3.5711  199.849   5.8406  206.000   8.5565  194.482   7.9922  247.443   5.1491  240.443   4.9495 6.999023 7.142145 
1 1 1    3   17    2 o  178.318   3.2236  106.700   3.8528  110.534   5.6649  103.401   5.2554  181.286   4.6530  175.350   4.4628 5.935867 6.447260 
1 1 1    3   17    3 o  118.793   3.1694   47.407   2.5228   48.214   3.7075   46.710   3.4428  119.729   4.6109  117.857   4.3498 1.872169 6.338861 
1 1 1    3   17    4 f   63.343   4.1437   13.838   1.6571   12.511   2.8072   14.548   2.0529   60.922   6.8612   65.763   4.6483 -4.841255 8.287496 
1 1 1    3   17    5 o  139.133   3.2049   65.285   2.9848   62.718   4.3488   67.571   4.1041  136.528   4.7430  141.737   4.3116 -5.209549 6.409814 
1 1 1    3   17    6 o  119.118   3.2594   47.770   2.6042   47.282   3.7657   48.218   3.6054  118.528   4.7309  119.708   4.4847 -1.180527 6.518703 
1 1 1    3   17    7 o  195.844   4.2834  129.219   5.2833  129.023   6.4364  129.625   9.2502  195.756   4.8959  195.932   7.0299 -0.1760559 8.566792 
1 1 1    3   17    8 o  127.759   3.7906   53.833   2.4186   56.745   6.0134   53.271   2.6417  129.635   6.9073  125.883   3.1249 3.752823 7.581224 
1 1 1    3   17    9 o  150.550   3.8156   74.499   3.0663   79.469   7.0203   73.327   3.4086  153.426   6.8134  147.674   3.4370 5.752304 7.631229 
1 1 1    3   17   10 o  172.399   3.8437  100.082   3.6778  100.291   7.8661  100.023   4.1605  172.341   6.7964  172.457   3.5923 -0.1154633 7.687386 
1 1 1    3   17   11 f   96.671   4.3942   33.027   2.1005   29.353   5.0591   33.793   2.3089   93.100   8.0916  100.242   3.4298 -7.141045 8.788445 
1 1 1    3   17   12 o   86.877   4.0807   23.341   1.8114   28.804   4.5372   22.305   1.9756   92.316   7.3185   81.437   3.6124 10.87885 8.161473 
1 1 1    3   17   13 o  196.349   4.0816  127.585   4.4037  134.328   9.6641  125.817   4.9472  199.315   7.2199  193.382   3.8093 5.932556 8.163157 
1 1 1    3   17   14 o  356.364   5.0897  427.920   12.181   0.0000   0.0000  427.920   12.181  ?   ?   356.364   5.0897      ?      ? 
1 1 1    3   17   15 o  207.738   4.6478  145.353   6.4842   0.0000   0.0000  145.353   6.4842  ?   ?   207.738   4.6478      ?      ? 
1 1 1    3   17   16 o  154.006   4.6174   84.710   4.3011   69.360   7.6326   91.853   5.2066  142.936   7.9513  165.075   4.6965 -22.13947 9.234718 
1 1 1    3   17   17 o  351.352   5.6002  416.025   12.373  426.931   21.834  410.865   15.018  354.097   9.1816  348.607   6.4147 5.489502 11.20046 
1 1 1    3   17   18 o  123.747   4.4077   51.722   2.8214   51.979   6.6241   51.666   3.1184  123.627   7.9786  123.867   3.7488 -0.2403564 8.815352 
1 1 1    3   17   19 o   92.178   4.9179   28.843   2.6289   28.793   5.2680   28.860   3.0336   91.885   8.5370   92.472   4.8849 -0.5874100 9.835814 
1 1 1    3   17   20 o  163.115   4.2419   90.425   3.7994   89.294   8.2086   90.733   4.2862  162.109   7.5400  164.121   3.8888 -2.012146 8.483732 
1 1 1    3   17   21 o   61.626   6.1469   12.391   1.7543   14.326   4.6607   12.071   1.8936   63.456   11.353   59.797   4.7154 3.659821 12.29375 
1 1 1    3   17   22 o  127.351   4.3366   54.005   2.9852   56.574   6.6835   53.364   3.3365  128.875   7.7222  125.828   3.9485 3.046959 8.673135 
1 1 1    3   17   23 o  163.279   4.3044   88.003   3.8073   94.376   8.5471   86.426   4.2525  166.438   7.6466  160.119   3.9547 6.318832 8.608753 
1 1 1    3   17   24 o   64.600   5.9277   13.245   2.0238   15.996   4.8157   12.655   2.2303   68.043   10.539   61.157   5.4303 6.886604 11.85534 
1 1 1    3   17   25 o  103.363   4.6436   34.734   2.5149   38.931   5.9570   33.824   2.7743  106.609   8.3202  100.117   4.1262 6.492432 9.287210 
1 1 1    3   17   26 o   49.791   7.4709   10.842   1.7501   5.4748   4.7419   11.688   1.8830   40.780   14.161   58.802   4.7685 -18.02206 14.94184 
1 1 1    3   17   27 o   26.364   11.187   0.3593   3.4434   0.0000   0.0000   0.3593   3.4434  ?   ?    26.364   11.187      ?      ? 
1 1 1    3   17   28 o  186.630   7.7286  119.961   9.6868   0.0000   0.0000  119.961   9.6868  ?   ?   186.630   7.7286      ?      ? 
1 1 1    3   17   29 o   27.137   7.2657   2.0339   1.8460  -2.1034   4.0524   3.1171   2.0736   24.437   11.146   29.837   9.3235 -5.399681 14.53145 
1 1 1    3   18    0 o  167.450   3.9749   92.626   4.0136   99.277   7.6715   90.119   4.7095  171.334   6.6904  163.567   4.2941 -0.000000 0.000000 
1 1 1    3   18    1 o  129.752   3.2188   55.473   2.7750   66.740   4.2982   47.421   3.6339  140.811   4.5453  118.693   4.5588 22.11785 6.437551 
1 1 1    3   18    2 o  240.655   3.5572  194.912   5.7409  197.488   8.3675  192.622   7.8910  242.139   5.1456  239.170   4.9129 2.968979 7.114310 
1 1 1    3   18    3 o  169.086   3.2461   96.415   3.6712   94.101   5.4036   98.400   5.0033  167.178   4.8130  170.995   4.3569 -3.817596 6.492126 
1 1 1    3   18    4 o  283.941   3.8691  271.682   7.3733  271.052   10.609  272.270   10.254  283.605   5.5704  284.277   5.3712 -0.6719666 7.738181 
1 1 1    3   18    5 o  165.898   3.2373   92.531   3.5995   94.315   5.2807   90.983   4.9194  167.378   4.6979  164.417   4.4552 2.961838 6.474502 
1 1 1    3   18    6 o  268.561   3.7824  242.983   6.8213  246.887   9.7213  239.196   9.5738  270.686   5.3477  266.436   5.3506 4.250214 7.564811 
1 1 1    3   18    7 o  312.516   5.1690  333.953   10.139  341.081   12.390  319.498   17.643  318.020   5.8011  307.013   8.5570 11.00748 10.33799 
1 1 1    3   18    8 o  152.806   2.7607   78.178   2.5071   79.377   4.8672   77.744   2.9250  153.531   4.7205  152.081   2.8639 1.449646 5.521367 
1 1 1    3   18    9 o  207.980   4.0796  144.714   4.6528  147.793   10.164  143.898   5.2333  209.127   7.2373  206.833   3.7676 2.293839 8.159236 
1 1 1    3   18   10 o   83.639   4.4468   22.362   1.7952   25.453   4.7385   21.844   1.9398   86.689   8.1393   80.588   3.5843 6.101288 8.893543 
1 1 1    3   18   11 o   44.832   5.8160   6.5058   1.1766   7.5791   3.2930   6.3487   1.2598   46.237   10.800   43.427   4.3195 2.809803 11.63202 
1 1 1    3   18   12 f  130.154   3.8102   55.204   2.7169   60.436   6.0431   53.878   3.0417  133.749   6.7278  126.561   3.5787 7.187943 7.620400 
1 1 1    3   18   13 o  151.841   3.9138   73.698   3.1942   84.704   7.3712   71.153   3.5443  158.258   6.9356  145.425   3.6291 12.83295 7.827655 
1 1 1    3   18   14 o   69.695   4.3774   16.365   2.0489   0.0000   0.0000   16.365   2.0489  ?   ?    69.695   4.3774      ?      ? 
1 1 1    3   18   15 o   96.741   4.8746   31.550   3.1670   0.0000   0.0000   31.550   3.1670  ?   ?    96.741   4.8746      ?      ? 
1 1 1    3   18   16 o  123.207   4.8132   50.719   3.4804   52.956   6.9279   49.964   4.0253  124.728   8.2708  121.687   4.9256 3.041969 9.626384 
1 1 1    3   18   17 o   36.009   8.2490   3.2350   1.9441   7.0355   4.3552   2.2893   2.1726   44.643   13.431   27.376   9.5805 17.26688 16.49808 
1 1 1    3   18   18 o   48.270   7.4034   9.1496   1.8640   6.3134   4.4351   9.7580   2.0542   42.814   13.668   53.725   5.6933 -10.91176 14.80671 
1 1 1    3   18   19 o  143.737   4.5150   72.001   3.8510   65.848   7.2809   74.390   4.5377  139.006   7.7994  148.467   4.5510 -9.460922 9.030065 
1 1 1    3   18   20 o  110.479   4.4248   40.691   2.5677   42.416   5.9631   40.298   2.8450  111.593   7.9569  109.364   3.8736 2.228828 8.849661 
1 1 1    3   18   21 o  135.212   4.5959   65.595   3.2759   56.279   7.1917   68.034   3.6799  128.347   8.3436  142.077   3.8567 -13.72946 9.191792 
1 1 1    3   18   22 o  125.498   4.6562   54.268   3.3388   51.906   6.7614   55.030   3.8396  123.301   8.1654  127.696   4.4773 -4.394508 9.312355 
1 1 1    3   18   23 o   87.409   4.8796   24.277   2.2157   28.764   5.3747   23.358   2.4319   91.625   8.7346   83.194   4.3527 8.430740 9.759117 
1 1 1    3   18   24 o   27.770   7.4953   1.8120   1.5033   2.2773   3.8939   1.7305   1.6296   31.803   12.485   23.738   8.2980 8.064186 14.99064 
1 1 1    3   18   25 o  113.813   4.9082   46.157   2.9599   40.852   6.5022   47.544   3.3244  108.959   8.8860  118.668   4.1714 -9.709663 9.816363 
1 1 1    3   18   26 o   91.385   4.5888   28.265   2.8162   0.0000   0.0000   28.265   2.8162  ?   ?    91.385   4.5888      ?      ? 
1 1 1    3   18   27 o   30.865   9.1839   3.3727   2.0446   0.0000   0.0000   3.3727   2.0446  ?   ?    30.865   9.1839      ?      ? 
1 1 1    3   18   28 f  129.463   4.7809   58.598   3.9183   54.451   6.6357   60.818   4.8552  125.350   7.8825  133.576   5.4124 -8.225906 9.561793 
1 1 1    3   19    0 o  264.194   5.0807  235.014   9.0069   0.0000   0.0000  235.014   9.0069  264.194   5.0807  264.194   5.0807 -0.000000 0.000000 
1 1 1    3   19    1 o   49.898   9.5045   8.9855   3.3305   6.3557   4.9937   11.093   4.4699   43.893   14.540   55.903   12.245 -12.00950 19.00906 
1 1 1    3   19    2 o   86.876   3.3737   24.992   1.9279   27.452   3.1103   23.456   2.4569   90.272   5.1304   83.480   4.3824 6.791389 6.747317 
1 1 1    3   19    3 o   67.819   3.7771   15.713   1.6895   14.151   2.5680   16.905   2.2433   64.781   5.9028   70.858   4.7143 -6.077400 7.554297 
1 1 1    3   19    4 o  344.849   4.3296  401.220   10.024  398.292   14.318  404.034   14.038  343.593   6.2052  346.104   6.0397 -2.510986 8.659262 
1 1 1    3   19    5 o  256.578   3.7358  222.160   6.4275  213.142   9.2158  230.702   8.9690  251.471   5.4570  261.686   5.1035 -10.21490 7.471590 
1 1 1    3   19    6 o  171.407   3.2973   98.826   3.7901  101.002   5.5349   96.905   5.2006  173.171   4.7593  169.643   4.5649 3.527924 6.594589 
1 1 1    3   19    7 o  257.512   4.7540  227.978   7.6785  235.611   9.4082  212.749   13.288  264.382   5.2989  250.642   7.8945 13.73999 9.507928 
1 1 1    3   19    8 o  199.161   2.8585  129.350   3.4849  143.511   6.5784  123.825   4.1088  206.421   4.7454  191.900   3.1882 14.52043 5.716973 
1 1 1    3   19    9 f   25.605   5.8221   1.6064   0.6974   2.9261   2.5589   1.5005   0.7248   30.509   10.410   20.701   5.2161 9.808598 11.64413 
1 1 1    3   19   10 o  194.457   4.0998  127.692   4.3071  127.465   9.5439  127.750   4.8266  194.060   7.3232  194.854   3.6884 -0.7941284 8.199582 
1 1 1    3   19   11 o  118.825   3.9270   47.301   2.4746   48.260   5.6503   47.073   2.7527  119.372   7.0482  118.278   3.4655 1.094551 7.854043 
1 1 1    3   19   12 f   97.739   4.2515   34.530   2.1449   28.759   4.8058   35.965   2.3969   92.088   7.7708  103.391   3.4520 -11.30240 8.503055 
1 1 1    3   19   13 o   90.081   4.2695   27.338   2.5828   0.0000   0.0000   27.338   2.5828  ?   ?    90.081   4.2695      ?      ? 
1 1 1    3   19   14 f  199.682   4.6263  134.468   6.2040   0.0000   0.0000  134.468   6.2040  ?   ?   199.682   4.6263      ?      ? 
1 1 1    3   19   15 o  234.124   4.4616  187.997   5.8048  181.341   12.260  189.920   6.5902  230.857   7.9079  237.391   4.1337 -6.534164 8.923192 
1 1 1    3   19   16 o   80.776   5.4126   21.133   2.5208   24.255   5.2643   20.204   2.8714   84.231   9.3063   77.321   5.5298 6.909660 10.82525 
1 1 1    3   19   17 o  151.213   4.6374   78.844   4.2833   74.444   7.7934   80.748   5.1271  147.805   7.8514  154.620   4.9375 -6.814636 9.274886 
1 1 1    3   19   18 o  146.622   4.3675   69.099   3.8056   80.891   7.6242   65.186   4.3918  154.263   7.3593  138.981   4.7054 15.28215 8.734991 
1 1 1    3   19   19 o   88.705   5.3090   27.260   2.5755   25.971   5.5349   27.617   2.9097   86.979   9.4755   90.431   4.7912 -3.451706 10.61795 
1 1 1    3   19   20 o   30.188   7.6513   1.9806   1.4515   4.4579   3.9820   1.6009   1.5588   37.324   12.976   23.051   8.1121 14.27270 15.30264 
1 1 1    3   19   21 f  105.242   4.8041   41.227   2.6542   31.858   5.6819   43.842   3.0018   96.446   8.7724  114.039   3.9196 -17.59261 9.608252 
1 1 1    3   19   22 o  157.943   4.2477   81.433   3.7374   90.415   8.1406   79.034   4.2070  162.828   7.4445  153.057   4.0929 9.770920 8.495405 
1 1 1    3   19   23 o  135.234   4.4016   60.281   3.1987   65.308   7.2719   59.075   3.5618  138.157   7.8376  132.311   4.0085 5.846130 8.803233 
1 1 1    3   19   24 o   31.903   7.6896   3.2804   1.6852   2.7008   4.0149   3.4043   1.8566   32.861   12.739   30.945   8.6159 1.915640 15.37912 
1 1 1    3   19   25 o   94.568   5.3032   32.058   2.5761   28.515   5.8867   32.897   2.8651   90.515   9.6841   98.622   4.3258 -8.106743 10.60638 
1 1 1    3   19   26 o   80.298   5.3624   21.937   2.8917   0.0000   0.0000   21.937   2.8917  ?   ?    80.298   5.3624      ?      ? 
1 1 1    3   19   27 o   50.488   7.2705   8.0519   2.0609   12.082   4.4571   6.9560   2.3243   56.881   12.043   44.094   8.1492 12.78704 14.54095 
1 1 1    3   20    0 o  196.837   4.4803  130.477   5.9156   0.0000   0.0000  130.477   5.9156  196.837   4.4803  196.837   4.4803 -0.000000 0.000000 
1 1 1    3   20    1 o  191.876   3.3376  123.922   4.2902  125.028   6.3047  122.968   5.8547  192.654   4.8730  191.097   4.5620 1.556381 6.675169 
1 1 1    3   20    2 o  172.245   3.2894   99.763   3.8002  102.800   5.5428   97.069   5.2203  174.706   4.7242  169.783   4.5783 4.923965 6.578708 
1 1 1    3   20    3 o   42.275   5.4908   6.1483   1.4573   6.2110   2.4517   6.1141   1.8121   41.996   8.9659   42.554   6.3409 -0.5585442 10.98159 
1 1 1    3   20    4 o  133.529   3.2130   60.435   2.8610   55.628   4.1918   64.627   3.9146  128.499   4.8575  138.560   4.2068 -10.06149 6.425909 
1 1 1    3   20    5 o  343.343   4.3545  398.093   10.038  394.982   14.322  401.097   14.074  342.000   6.2356  344.685   6.0799 -2.685303 8.709060 
1 1 1    3   20    6 o  157.039   4.1605   83.674   4.1421   84.525   5.0943   82.014   7.1152  158.368   4.7898  155.709   6.8042 2.658417 8.321076 
1 1 1    3   20    7 o   57.258   5.1035   11.334   1.9132   12.399   2.5205   9.8853   2.9387   60.565   6.1970   53.952   8.1106 6.613503 10.20710 
1 1 1    3   20    8 o  110.735   3.3974   40.854   2.5055   45.024   3.8570   37.810   3.2956  115.551   4.9703  105.920   4.6330 9.631691 6.794768 
1 1 1    3   20    9 o  114.011   2.8005   42.819   1.8524   45.637   3.7747   41.925   2.1261  116.357   4.8305  111.665   2.8351 4.692673 5.601016 
1 1 1    3   20   10 o   89.933   4.2218   26.385   1.6190   28.597   4.8863   26.112   1.7159   91.750   7.9301   88.116   2.8996 3.634644 8.443629 
1 1 1    3   20   11 o  228.720   4.2989  177.934   5.4310  175.262   11.632  178.678   6.1415  227.130   7.6260  230.310   3.9707 -3.180145 8.597798 
1 1 1    3   20   12 o   47.678   4.7876   7.6694   1.5330   0.0000   0.0000   7.6694   1.5330  ?   ?    47.678   4.7876      ?      ? 
1 1 1    3   20   13 o  188.256   4.5161  119.528   5.7096   0.0000   0.0000  119.528   5.7096  ?   ?   188.256   4.5161      ?      ? 
1 1 1    3   20   14 o   33.396   7.4319   3.2119   1.6384   5.2826   3.4142   2.5924   1.8675   38.977   11.928   27.816   8.8682 11.16073 14.86374 
1 1 1    3   20   15 o   53.908   6.2677   9.6237   1.5958   10.876   4.1322   9.4041   1.7300   55.051   11.546   52.765   4.8821 2.285492 12.53545 
1 1 1    3   20   16 o  128.041   4.4485   59.150   2.9842   49.781   6.5718   61.584   3.3495  120.864   8.0964  135.218   3.6885 -14.35375 8.897037 
1 1 1    3   20   17 o   66.972   7.6903   15.459   3.4461   16.017   5.1320   15.001   4.6506   68.006   11.237   65.939   10.502 2.066574 15.38054 
1 1 1    3   20   18 o  134.701   4.5424   60.816   3.5615   63.046   7.1645   60.084   4.1045  135.984   7.8453  133.417   4.5809 2.566559 9.084791 
1 1 1    3   20   19 o  139.275   4.1965   63.675   3.1856   69.282   7.1175   62.270   3.5623  142.636   7.4303  135.914   3.9028 6.722168 8.392932 
1 1 1    3   20   20 o   99.156   4.6460   33.496   2.4058   33.249   5.5566   33.553   2.6690   98.566   8.3943   99.746   3.9843 -1.180687 9.291932 
1 1 1    3   20   21 o  145.551   4.4132   71.142   3.4777   73.491   7.7372   70.547   3.8931  146.521   7.8631  144.581   4.0095 1.939636 8.826365 
1 1 1    3   20   22 o  130.672   4.8204   60.946   3.2524   53.792   7.3832   62.668   3.6228  125.065   8.7906  136.279   3.9584 -11.21454 9.640762 
1 1 1    3   20   23 o   54.547   6.6702   10.146   1.7816   11.075   4.3897   9.9631   1.9494   54.919   12.217   54.176   5.3579 0.7430801 13.34049 
1 1 1    3   20   24 o  167.587   4.4955   95.588   4.1491   96.522   8.9597   95.333   4.6813  167.294   7.9748  167.881   4.1521 -0.5874481 8.990975 
1 1 1    3   20   25 o  173.999   5.0457  102.918   5.8960   0.0000   0.0000  102.918   5.8960  ?   ?   173.999   5.0457      ?      ? 
1 1 1    3   20   26 o  184.899   5.0672  116.486   6.2921   0.0000   0.0000  116.486   6.2921  ?   ?   184.899   5.0672      ?      ? 
1 1 1    3   21    0 o   35.161   15.345   6.0343   3.7660   0.0000   0.0000   6.0343   3.7660   35.161   15.345   35.161   15.345 -0.000000 0.000000 
1 1 1    3   21    1 o  243.802   3.6329  200.740   5.9347  195.602   8.6234  205.363   8.1801  240.793   5.3326  246.810   4.9352 -6.017456 7.265867 
1 1 1    3   21    2 o  177.646   4.3430  110.180   4.6724   98.185   8.4916  115.390   5.5957  170.226   7.4280  185.066   4.5023 -14.84071 8.685978 
1 1 1    3   21    3 o   61.524   4.1776   12.831   1.7117   12.393   2.5678   13.182   2.2963   60.549   6.3148   62.498   5.4711 -1.948799 8.355197 
1 1 1    3   21    4 o  299.894   4.0312  303.896   8.1124  298.072   11.639  309.398   11.313  297.058   5.8341  302.730   5.5648 -5.672119 8.062440 
1 1 1    3   21    5 o  156.831   3.2788   83.104   3.4453   79.222   4.9663   86.706   4.7838  153.266   4.8249  160.395   4.4410 -7.128952 6.557643 
1 1 1    3   21    6 f  329.106   5.2383  361.990   10.921  351.053   13.294  384.687   19.151  322.132   6.1449  336.080   8.4853 -13.94730 10.47662 
1 1 1    3   21    7 f   96.289   4.2997   31.250   2.7154   30.834   3.4739   31.903   4.3538   95.542   5.4141   97.036   6.6810 -1.493591 8.599325 
1 1 1    3   21    8 o  197.800   3.4811  131.992   4.6199  132.977   6.6900  131.095   6.3876  198.486   5.0188  197.115   4.8253 1.370743 6.962204 
1 1 1    3   21    9 o  262.758   3.2783  234.431   5.2867  229.102   9.6377  236.725   6.3228  260.358   5.5120  265.157   3.5507 -4.799652 6.556664 
1 1 1    3   21   10 o   99.702   3.0092   33.289   1.6919   33.914   3.5532   33.105   1.9240  100.200   5.2803   99.204   2.8879 0.9960556 6.018460 
1 1 1    3   21   11 o  192.399   3.1663  124.562   4.0912   0.0000   0.0000  124.562   4.0912  ?   ?   192.399   3.1663      ?      ? 
1 1 1    3   21   12 f   99.908   4.2357   33.664   2.8419   0.0000   0.0000   33.664   2.8419  ?   ?    99.908   4.2357      ?      ? 
1 1 1    3   21   13 o  214.068   4.4836  158.805   5.8160  147.031   10.669  163.783   6.9375  207.846   7.6434  220.290   4.6894 -12.44389 8.967235 
1 1 1    3   21   14 o  172.356   4.2462  104.926   4.0155   93.036   8.4384  108.407   4.5656  165.335   7.5998  179.376   3.7900 -14.04158 8.492382 
1 1 1    3   21   15 o  162.497   4.2989   91.047   3.7043   86.920   8.3090   92.071   4.1383  159.693   7.7477  165.300   3.7278 -5.607605 8.597884 
1 1 1    3   21   16 o  154.193   4.3023   82.739   3.5455   76.973   7.8178   84.232   3.9781  150.281   7.7462  158.105   3.7466 -7.824051 8.604678 
1 1 1    3   21   17 o  115.472   5.4720   45.739   4.2137   42.373   6.1845   48.656   5.7567  111.357   8.2697  119.586   7.1681 -8.228523 10.94393 
1 1 1    3   21   18 o  112.444   5.4552   43.169   4.0986   42.888   6.0985   43.400   5.5350  112.017   8.1068  112.871   7.3020 -0.8540497 10.91047 
1 1 1    3   21   19 o  174.995   4.2936  103.905   4.1587  104.199   8.9146  103.823   4.7016  174.588   7.6032  175.403   3.9913 -0.8157959 8.587178 
1 1 1    3   21   20 o   26.806   7.4382   1.4461   1.4697   2.1381   3.8997   1.3316   1.5867   31.550   12.459   22.061   8.1289 9.489016 14.87647 
1 1 1    3   21   21 o   77.155   5.4970   20.372   2.0859   20.586   5.2014   20.331   2.2770   76.786   10.087   77.524   4.3735 -0.7377701 10.99395 
1 1 1    3   21   22 o   97.577   4.9075   32.650   2.4060   32.488   5.8275   32.683   2.6417   96.812   8.9631   98.341   3.9999 -1.529030 9.815063 
1 1 1    3   21   23 o  157.515   4.5407   87.695   3.9085   79.975   8.3001   89.894   4.4305  152.026   8.1296  163.004   4.0473 -10.97749 9.081381 
1 1 1    3   21   24 o   91.435   5.2919   32.071   2.4608   23.953   5.4001   34.198   2.7646   82.400   9.7585  100.471   4.0973 -18.07166 10.58371 
1 1 1    3   22    0 o  300.849   8.2189  306.792   16.577   0.0000   0.0000  306.792   16.577  300.849   8.2189  300.849   8.2189 -0.000000 0.000000 
1 1 1    3   22    1 f   89.922   7.9890   27.877   4.8225   26.799   6.7319   29.013   6.9116   88.121   11.375   91.722   11.221 -3.600647 15.97807 
1 1 1    3   22    2 o  144.262   3.2723   70.380   3.1532   68.383   4.6715   72.050   4.2735  142.340   4.8870  146.184   4.3530 -3.844254 6.544527 
1 1 1    3   22    3 o  201.373   3.4675  136.656   4.6824  140.707   6.8456  133.094   6.4188  204.154   4.9930  198.592   4.8128 5.562286 6.934911 
1 1 1    3   22    4 o  119.535   3.3435   48.010   2.6668   49.907   4.0377   46.542   3.5518  121.594   4.9446  117.476   4.5020 4.118034 6.687070 
1 1 1    3   22    5 o   43.384   5.9319   6.7428   1.6687   4.6490   2.4132   8.6610   2.3099   36.228   9.7179   50.541   6.8054 -14.31254 11.86388 
1 1 1    3   22    6 o   77.575   4.4416   20.603   2.2627   21.601   2.9513   19.179   3.5242   79.955   5.4964   75.195   6.9787 4.759705 8.883301 
1 1 1    3   22    7 o  236.760   3.6756  189.069   5.8395  196.103   8.4690  182.695   8.0626  240.941   5.2339  232.578   5.1620 8.363724 7.351183 
1 1 1    3   22    8 o  174.773   3.4644  103.260   4.0589  101.465   5.8906  104.883   5.6006  173.291   5.0617  176.255   4.7316 -2.964142 6.928789 
1 1 1    3   22    9 o  242.423   3.1901  196.371   4.7041  202.894   8.8286  193.785   5.5590  244.960   5.3666  239.885   3.4506 5.074982 6.380259 
1 1 1    3   22   10 o  136.809   3.9488   65.674   2.5359   59.973   6.5500   66.679   2.7504  132.835   7.3423  140.782   2.9091 -7.947632 7.897659 
1 1 1    3   22   11 o   87.422   4.0882   26.504   1.7954   24.909   4.2995   26.840   1.9759   85.555   7.4831   89.289   3.2951 -3.733551 8.176446 
1 1 1    3   22   12 o  263.758   4.1337  234.601   7.3221   0.0000   0.0000  234.601   7.3221  ?   ?   263.758   4.1337      ?      ? 
1 1 1    3   22   13 o   61.945   5.2975   10.977   1.5844   16.328   4.4197   10.187   1.6972   68.954   9.5443   54.936   4.6002 14.01745 10.59502 
1 1 1    3   22   14 o  123.147   4.2616   54.446   2.8085   46.316   6.0324   56.696   3.1735  116.572   7.7056  129.723   3.6427 -13.15117 8.523232 
1 1 1    3   22   15 o  198.570   4.2982  137.078   4.7383  127.611   9.9248  139.873   5.3925  193.460   7.6390  203.679   3.9423 -10.21857 8.596301 
1 1 1    3   22   16 o   56.171   6.4460   12.109   1.6728   9.5006   4.0912   12.633   1.8330   51.176   12.095   61.166   4.4624 -9.989822 12.89210 
1 1 1    3   22   17 o   94.147   5.8709   30.131   3.6940   34.359   5.5195   26.700   4.9716  100.097   8.2108   88.197   8.3937 11.89996 11.74188 
1 1 1    3   22   18 o  176.202   5.2554  105.590   6.2066  114.443   9.0949   97.874   8.4911  183.102   7.3962  169.303   7.4680 13.79971 10.51076 
1 1 1    3   22   19 o  108.965   4.5763   40.298   2.6289   40.882   6.0244   40.160   2.9218  108.906   8.2369  109.023   3.9906 -0.1176682 9.152695 
1 1 1    3   22   20 o  147.156   4.3498   70.606   3.4263   79.219   7.8899   68.605   3.8037  151.817   7.7386  142.494   3.9748 9.322723 8.699680 
1 1 1    3   22   21 o   81.205   5.6276   21.698   2.1697   24.363   5.7875   21.262   2.3403   83.183   10.360   79.227   4.3986 3.956039 11.25518 
1 1 1    3   22   22 o  107.320   4.8273   39.991   2.6973   38.920   6.2033   40.241   2.9953  105.629   8.7447  109.010   4.0915 -3.380455 9.654593 
1 1 1    3   22   23 o   42.694   7.0899   7.2204   1.6423   5.1533   3.9862   7.6430   1.8023   38.118   12.994   47.271   5.6774 -9.152622 14.17974 
1 1 1    3   23    0 o   39.017   15.558   7.2058   3.9453   0.0000   0.0000   7.2058   3.9453   39.017   15.558   39.017   15.558 -0.000000 0.000000 
1 1 1    3   23    1 f  127.785   4.0682   56.099   3.1783   53.202   5.7831   57.353   3.8044  125.170   6.8797  130.399   4.3443 -5.229584 8.136497 
1 1 1    3   23    2 o  114.063   3.3973   44.045   2.5867   42.742   3.8437   45.123   3.4970  112.481   5.0883  115.646   4.5027 -3.165848 6.794536 
1 1 1    3   23    3 o   64.202   4.3408   13.939   1.8572   14.137   2.8148   13.786   2.4714   64.574   6.4908   63.831   5.7654 0.7427101 8.681602 
1 1 1    3   23    4 o   58.886   4.5014   11.791   1.7490   11.526   2.7240   11.977   2.2814   58.269   6.9610   59.503   5.7091 -1.234196 9.002802 
1 1 1    3   23    5 o  272.438   4.7930  248.551   8.2870  242.009   10.115  261.904   14.452  267.496   5.6308  277.380   7.7580 -9.884216 9.586044 
1 1 1    3   23    6 o   45.351   6.6066   6.8931   1.9704   5.0193   2.5528   9.6554   3.0993   37.555   9.9590   53.147   8.6835 -15.59212 13.21310 
1 1 1    3   23    7 o  230.247   3.6823  179.462   5.6846  173.403   8.1844  185.109   7.9015  226.434   5.3821  234.059   5.0268 -7.625336 7.364500 
1 1 1    3   23    8 o  312.053   4.2218  329.917   8.8460  328.878   12.611  330.923   12.411  311.543   6.0276  312.563   5.9128 -1.020203 8.443547 
1 1 1    3   23    9 o   63.224   5.3310   14.014   2.0974   12.487   3.6298   14.780   2.5699   60.380   8.9515   66.068   5.7921 -5.687607 10.66194 
1 1 1    3   23   10 o   60.817   4.4710   11.884   1.2837   13.500   3.4744   11.628   1.3814   62.876   8.2283   58.757   3.5008 4.118549 8.942028 
1 1 1    3   23   11 o  147.842   3.7852   70.315   2.9471   79.890   6.9644   68.226   3.2527  153.352   6.7624  142.331   3.4029 11.02061 7.570333 
1 1 1    3   23   12 o   53.431   4.2096   9.5988   1.2128   9.8077   2.7074   9.5464   1.3565   53.645   7.5152   53.218   3.7955 0.4263725 8.419259 
1 1 1    3   23   13 o  128.819   4.5373   54.797   2.8743   58.695   7.2973   54.081   3.1271  130.966   8.2968  126.671   3.6760 4.294876 9.074693 
1 1 1    3   23   14 o  152.924   4.3004   83.682   3.5558   72.192   7.5578   86.949   4.0297  145.279   7.7464  160.568   3.7370 -15.28925 8.600713 
1 1 1    3   23   15 o   91.330   5.0289   29.534   2.7382   25.953   5.0753   31.004   3.2522   86.936   8.6930   95.723   5.0590 -8.786858 10.05789 
1 1 1    3   23   16 o  162.545   4.3453   96.443   3.8581   78.438   7.9485  101.993   4.4129  151.239   7.8258  173.852   3.7796 -22.61250 8.690694 
1 1 1    3   23   17 o  148.283   5.3399   75.430   5.3084   75.614   7.7414   75.267   7.2929  148.361   7.7698  148.205   7.3273 0.1562653 10.67984 
1 1 1    3   23   18 o   78.866   5.6800   20.695   2.6600   23.056   5.2665   19.886   3.0820   81.335   9.6416   76.396   6.0072 4.939407 11.35992 
1 1 1    3   23   19 o  201.453   4.5361  142.682   5.0269  131.953   10.621  145.779   5.7066  195.336   8.0960  207.569   4.0938 -12.23329 9.072167 
1 1 1    3   23   20 o   84.971   5.2797   26.538   2.2858   22.393   5.1902   27.535   2.5461   79.791   9.6858   90.152   4.2053 -10.36095 10.55934 
1 1 1    3   23   21 o   53.809   6.3052   8.3439   1.7045   13.800   4.4053   7.3833   1.8485   61.193   11.130   46.424   5.9291 14.76987 12.61042 
1 1 1    3   24    0 o  270.575   8.0909  248.491   14.672   0.0000   0.0000  248.491   14.672  270.575   8.0909  270.575   8.0909 -0.000000 0.000000 
1 1 1    3   24    1 o  179.358   5.7773  110.672   6.8265  137.426   9.7773   85.225   9.5354  200.991   7.2435  157.725   9.0022 43.26608 11.55455 
1 1 1    3   24    2 f   91.517   3.6897   27.993   2.2540   31.451   3.4226   25.344   2.9954   96.444   5.2843   86.590   5.1510 9.854355 7.379430 
1 1 1    3   24    3 o   91.609   3.7203   28.632   2.2570   26.614   3.4193   30.190   3.0045   88.662   5.7426   94.555   4.7314 -5.892815 7.440696 
1 1 1    3   24    4 f   83.797   4.1549   24.063   2.3037   21.796   3.4680   25.853   3.0819   80.150   6.4429   87.443   5.2480 -7.292946 8.309822 
1 1 1    3   24    5 o   81.424   4.7195   22.678   2.5213   23.343   3.2649   21.695   3.9688   83.019   5.8559   79.829   7.4029 3.189232 9.438986 
1 1 1    3   24    6 o  234.949   4.6687  189.143   6.9350  192.695   8.5287  182.212   11.915  238.689   5.3205  231.208   7.6734 7.481323 9.337477 
1 1 1    3   24    7 o  248.133   3.7745  208.529   6.2822  199.680   8.9641  217.070   8.8067  242.899   5.4952  253.367   5.1757 -10.46809 7.548902 
1 1 1    3   24    8 o   91.159   3.7918   27.991   2.3023   29.088   3.5149   27.166   3.0470   92.679   5.6473   89.639   5.0615 3.039299 7.583591 
1 1 1    3   24    9 o   86.884   5.2941   26.021   3.0451   23.706   4.5824   27.852   4.0749   83.253   8.1960   90.514   6.7035 -7.260895 10.58824 
1 1 1    3   24   10 o  143.450   3.9582   67.197   3.1280   74.281   6.9130   65.373   3.5076  147.662   6.9712  139.237   3.7511 8.424484 7.916336 
1 1 1    3   24   11 o   89.167   3.3698   27.403   1.6529   25.985   3.5256   27.803   1.8712   87.474   6.0015   90.859   3.0667 -3.384827 6.739645 
1 1 1    3   24   12 o   39.743   5.6567   5.3257   1.1187   5.7791   2.7991   5.2395   1.2205   40.108   10.329   39.377   4.6151 0.7308388 11.31340 
1 1 1    3   24   13 o  141.815   3.0493   68.573   2.5762   66.642   4.9236   69.301   3.0231  140.214   5.2287  143.416   3.1388 -3.201965 6.098513 
1 1 1    3   24   14 o  127.040   4.4507   56.600   2.9246   52.526   6.7132   57.554   3.2491  123.509   8.0935  130.572   3.7052 -7.063850 8.901343 
1 1 1    3   24   15 o  173.815   4.3579  105.715   4.1066   98.146   8.8671  107.782   4.6335  168.983   7.8135  178.646   3.8621 -9.663177 8.715878 
1 1 1    3   24   16 o   93.406   4.6411   30.739   2.5060   28.035   4.9171   31.688   2.9127   90.090   8.1272   96.723   4.4841 -6.633011 9.282166 
1 1 1    3   24   17 o  223.680   4.7652  172.499   6.4483  169.503   12.028  173.707   7.6389  221.266   8.0942  226.093   5.0309 -4.826736 9.530301 
1 1 1    3   24   18 o   83.905   5.4581   24.222   2.6904   24.711   5.2971   24.052   3.1232   83.852   9.4065   83.958   5.5391 -0.1061096 10.91625 
1 1 1    3   24   19 o   60.145   6.1392   13.722   1.6997   11.552   4.1608   14.157   1.8622   55.704   11.503   64.587   4.2933 -8.883560 12.27847 
1 1 1    3   25    0 o   51.779   13.199   10.748   3.9679   0.0000   0.0000   10.748   3.9679   51.779   13.199   51.779   13.199 -0.000000 0.000000 
1 1 1    3   25    1 o  144.450   4.9981   71.079   4.8472   70.755   6.9279   71.389   6.7843  144.101   7.1589  144.799   6.9767 -0.6974640 9.996163 
1 1 1    3   25    2 o  135.990   3.6058   61.529   3.2494   68.832   5.1212   56.609   4.2039  142.580   5.3484  129.400   4.8376 13.18004 7.211605 
1 1 1    3   25    3 o   46.810   6.2838   7.3431   1.8272   9.3018   3.1693   6.3680   2.2363   51.166   9.5754   42.454   8.1398 8.712074 12.56763 
1 1 1    3   25    4 o  228.061   3.6981  176.366   5.6558  167.942   8.0711  184.494   7.9280  222.641   5.3980  233.482   5.0561 -10.84097 7.396147 
1 1 1    3   25    5 o   95.537   4.6369   30.702   2.9163   29.326   3.7335   32.855   4.6706   92.931   5.9823   98.143   7.0863 -5.211990 9.273814 
1 1 1    3   25    6 o  174.526   3.5156  102.968   4.1054  104.216   6.0872  101.927   5.5603  175.441   5.1665  173.610   4.7691 1.831284 7.031129 
1 1 1    3   25    7 o   53.267   5.1726   9.6072   1.8432   10.790   2.7396   8.6293   2.4913   56.246   7.2527   50.287   7.3770 5.958851 10.34512 
1 1 1    3   25    8 o   36.045   8.3146   4.3252   2.2363   4.8389   3.7728   4.0470   2.7767   37.851   12.642   34.239   10.803 3.612034 16.62914 
1 1 1    3   25    9 o  113.314   4.9988   43.635   3.7792   45.998   5.7369   41.825   5.0231  115.922   7.3691  110.706   6.7563 5.215385 9.997578 
1 1 1    3   25   10 o   38.359   7.5510   5.4778   1.8710   4.2535   3.8274   5.8623   2.1448   36.138   12.712   40.579   8.1532 -4.440418 15.10209 
1 1 1    3   25   11 o  217.027   3.3158  156.284   4.6580  171.240   7.8444  148.139   5.7891  224.683   5.1987  209.372   4.1172 15.31013 6.631609 
1 1 1    3   25   12 f   77.170   3.4652   19.070   1.4886   22.239   3.2822   18.250   1.6702   80.788   6.0496   73.553   3.3813 7.234421 6.930444 
1 1 1    3   25   13 o  179.049   3.0681  106.609   3.3197  112.986   6.3336  104.194   3.8981  182.366   5.1715  175.732   3.3030 6.633728 6.136268 
1 1 1    3   25   14 o  172.845   3.0696  100.238   3.1850  103.386   6.1023   99.060   3.7339  174.356   5.2115  171.333   3.2451 3.023010 6.139254 
1 1 1    3   25   15 o  123.026   4.3781   50.258   2.7688   54.305   6.6515   49.410   3.0452  125.182   7.9120  120.870   3.7515 4.312546 8.756289 
1 1 1    3   25   16 o   31.526   7.3849   3.3805   1.5129   2.4833   3.9453   3.5352   1.6381   31.743   12.533   31.309   7.8151 0.4333839 14.76988 
1 1 1    3   26    0 o  149.486   7.5374   76.424   7.5229   0.0000   0.0000   76.424   7.5229  149.486   7.5374  149.486   7.5374 -0.000000 0.000000 
1 1 1    3   26    1 o  113.057   5.5916   42.548   4.1377   58.826   6.4595   31.222   5.3882  130.993   7.3428   95.121   8.4348 35.87260 11.18315 
1 1 1    3   26    2 o   91.452   3.8929   27.278   2.3214   33.215   3.8913   23.998   2.8924   98.795   5.8650   84.108   5.1207 14.68681 7.785864 
1 1 1    3   26    3 o   64.431   5.0449   13.800   2.1423   16.433   3.4608   12.164   2.7277   69.211   7.4458   59.650   6.8092 9.561401 10.08986 
1 1 1    3   26    4 o  184.214   4.4925  116.688   5.2183  118.657   6.3994  112.781   9.0150  187.054   5.0943  181.374   7.4012 5.680237 8.984927 
1 1 1    3   26    5 o   40.024   7.4872   5.2101   1.9084   4.2355   2.2608   7.6265   3.5598   34.392   9.4822   45.657   11.590 -11.26428 14.97448 
1 1 1    3   26    6 o  131.516   3.5634   58.524   3.1439   61.250   4.5785   56.092   4.3246  134.400   5.0726  128.633   5.0061 5.767303 7.126876 
1 1 1    3   26    7 o   28.762   7.5471   2.3398   1.9494   1.7522   2.9362   2.8029   2.6067   27.722   10.853   29.803   10.490 -2.080694 15.09415 
1 1 1    3   26    8 f   69.388   5.9408   16.118   2.7111   19.349   4.4149   14.163   3.4351   74.692   8.8014   64.085   7.9816 10.60757 11.88156 
1 1 1    3   26    9 o   63.048   5.4401   14.348   2.1648   16.161   2.7546   11.420   3.5009   68.830   5.9593   57.266   9.1030 11.56406 10.88020 
1 1 1    3   26   10 f   21.167   6.2955   0.0534   1.5901  -1.4058   2.3729   1.2427   2.1422   18.678   8.5231   23.655   9.2678 -4.976927 12.59109 
1 1 1    3   26   11 o   79.363   4.2846   21.412   2.2633   25.698   3.3293   17.729   3.0860   86.784   5.7125   71.941   6.3873 14.84284 8.569151 
1 1 1    3   26   12 o   56.832   4.0880   11.068   1.2541   10.991   2.7699   11.088   1.4065   56.406   7.3122   57.259   3.6577 -0.8529053 8.175982 
1 1 1    3   26   13 o  123.573   3.0524   49.550   2.1747   56.341   4.5334   47.520   2.4785  128.516   5.2526  118.631   3.1109 9.884697 6.104743 
1 1 1    3   27    0 o  165.835   7.2736   94.009   8.0651   0.0000   0.0000   94.009   8.0651  165.835   7.2736  165.835   7.2736 -0.000000 0.000000 
1 1 1    3   27    1 o  140.918   5.2461   67.137   4.9159   81.324   7.5268   56.584   6.4918  153.722   7.2909  128.114   7.5452 25.60806 10.49229 
1 1 1    3   27    2 f   64.145   6.0736   12.178   2.2154   18.635   4.9708   10.577   2.4748   72.739   10.176   55.551   6.6337 17.18837 12.14710 
1 1 1    3   27    3 o  121.200   3.6563   49.527   2.9510   53.158   4.5328   46.857   3.8877  124.952   5.4017  117.449   4.9290 7.503410 7.312556 
1 1 1    3   27    4 o  116.676   4.8092   46.898   3.5883   47.282   4.4563   46.189   6.0511  117.760   5.6349  115.593   7.7950 2.166870 9.618389 
1 1 1    3   27    5 o   37.865   7.7747   5.3854   2.1213   6.3159   2.6672   3.7836   3.4995   41.622   9.7183   34.108   12.138 7.514202 15.54950 
1 1 1    3   27    6 o   68.495   5.7663   15.728   2.5926   19.066   4.2521   13.753   3.2709   73.961   8.5607   63.029   7.7274 10.93190 11.53253 
1 1 1    3   27    7 o  105.096   4.9991   38.097   3.5236   35.560   4.9423   40.720   5.0249  101.464   7.2531  108.729   6.8817 -7.264633 9.998258 
1 1 1    3   27    8 o   55.713   5.8080   10.526   2.1372   9.2504   2.7361   12.523   3.4231   51.579   7.8988   59.847   8.5170 -8.267754 11.61594 
1 1 1    4    0    0 o  208.697   6.1232  146.656   8.5653   0.0000   0.0000  146.656   8.5653  208.697   6.1232  208.697   6.1232 -0.000000 0.000000 
1 1 1    4    0    1 o  412.045   6.6044  571.616   18.249  555.014   25.797  588.246   25.818  406.031   9.4721  418.058   9.2061 -0.000000 0.000000 
1 1 1    4    0    2 o  257.919   4.8297  223.966   8.3523  224.749   11.808  223.182   11.816  258.373   6.8159  257.466   6.8444 -0.000000 0.000000 
1 1 1    4    0    3 f   91.990   3.6851   28.746   2.2525   26.143   3.1778   31.374   3.1934   87.717   5.4425   96.263   4.9699 -0.000000 0.000000 
1 1 1    4    0    4 o  212.109   4.4278  151.586   6.2925  146.594   8.8864  156.606   8.9115  208.587   6.3571  215.632   6.1652 -0.000000 0.000000 
1 1 1    4    0    5 o   70.840   3.8725   17.166   1.8153   16.351   2.5593   17.992   2.5753   69.087   5.6009   72.593   5.3492 -0.000000 0.000000 
1 1 1    4    0    6 o  130.816   5.8026   68.912   4.0777   29.415   6.3052   97.308   5.3462   91.652   10.615  169.981   4.6914 -0.000000 0.000000 
1 1 1    4    0    7 o   73.958   3.9616   18.722   1.9399   19.491   2.7358   17.945   2.7510   75.546   5.4579   72.369   5.7435 -0.000000 0.000000 
1 1 1    4    0    8 o   14.249   5.9928   0.6741   1.0229   0.2455   1.4473   1.1020   1.4461   12.738   8.0214   15.760   8.9057 -0.000000 0.000000 
1 1 1    4    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   11 o   95.254   5.8859   30.842   3.7323   30.842   3.7323   0.0000   0.0000   95.254   5.8859   95.254   5.8859 -0.000000 0.000000 
1 1 1    4    0   12 o   78.140   4.5283   21.010   2.3302   22.297   3.2373   19.627   3.3566   80.769   6.0462   75.511   6.7428 -0.000000 0.000000 
1 1 1    4    0   13 o  316.905   5.7477  338.643   12.199  319.209   17.232  358.169   17.273  307.735   8.3522  326.075   7.8983 -0.000000 0.000000 
1 1 1    4    0   14 o   85.454   4.7446   25.074   2.6561   29.250   3.7992   21.081   3.7148   92.692   6.1659   78.217   7.2131 -0.000000 0.000000 
1 1 1    4    0   15 o  236.473   5.0654  188.529   8.0052  170.953   11.220  206.753   11.425  225.178   7.4379  247.768   6.8781 -0.000000 0.000000 
1 1 1    4    0   16 o  555.517   8.6461  1040.09   32.217  1024.70   45.652  1055.35   45.471  551.399   12.342  559.636   12.112 -0.000000 0.000000 
1 1 1    4    0   17 o   61.245   5.8757   13.870   2.1148   10.900   3.2928   15.956   2.7590   54.395   10.014   68.096   6.1484 -0.000000 0.000000 
1 1 1    4    0   18 o  157.172   4.7161   83.550   4.9514   87.760   6.9776   79.280   7.0273  161.215   6.4685  153.130   6.8648 -0.000000 0.000000 
1 1 1    4    0   19 o  514.442   8.1995  892.838   28.293  883.042   40.102  902.546   39.924  511.610   11.686  517.275   11.505 -0.000000 0.000000 
1 1 1    4    0   20 o   35.472   9.0655   5.6669   1.9817   5.2938   3.1028   5.9240   2.5755   33.436   13.878   37.508   11.668 -0.000000 0.000000 
1 1 1    4    0   21 o   25.718   10.301   2.8110   2.6936   2.2521   3.4629   3.6671   4.2859   23.357   13.535   28.079   15.533 -0.000000 0.000000 
1 1 1    4    0   22 o   95.533   5.7343   31.241   3.6076   34.437   5.2907   28.463   4.9321  100.212   7.9777   90.853   8.2394 -0.000000 0.000000 
1 1 1    4    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   24 o  243.365   5.4238  200.088   8.8368  201.545   12.788  198.757   12.225  244.185   7.8163  242.544   7.5218 -0.000000 0.000000 
1 1 1    4    0   25 o  108.304   5.3632   40.293   3.8364   37.414   5.5651   42.900   5.2958  104.425   8.0454  112.183   7.0943 -0.000000 0.000000 
1 1 1    4    0   26 o   96.333   5.3267   31.844   3.3960   31.814   4.7312   31.877   4.8775   96.317   7.4154   96.349   7.6490 -0.000000 0.000000 
1 1 1    4    0   27 o  160.366   5.1575   87.142   5.5198   88.427   8.0565   86.004   7.5778  161.449   7.4669  159.283   7.1164 -0.000000 0.000000 
1 1 1    4    0   28 o  139.626   6.4926   70.049   5.6197   56.095   9.1933   78.374   7.1009  127.259   10.943  151.994   6.9902 -0.000000 0.000000 
1 1 1    4    0   29 f   18.325   7.9756   1.0238   1.6656   0.3312   3.6439   1.2068   1.8727   19.551   12.481   17.099   9.9337 -0.000000 0.000000 
1 1 1    4    0   30 o  207.324   5.3741  145.818   7.4515  144.814   10.771  146.740   10.319  206.585   7.7890  208.063   7.4065 -0.000000 0.000000 
1 1 1    4    0   31 o   83.213   6.6158   24.529   3.5325   22.088   5.1450   26.705   4.8586   78.778   10.195   87.648   8.4336 -0.000000 0.000000 
1 1 1    4    0   32 o  121.521   8.0684   50.635   6.5180   50.635   6.5180   0.0000   0.0000  121.521   8.0684  121.521   8.0684 -0.000000 0.000000 
1 1 1    4    0   33 o  193.372   7.9579  127.235   10.295  127.235   10.295   0.0000   0.0000  193.372   7.9579  193.372   7.9579 -0.000000 0.000000 
1 1 1    4    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   35 f  117.722   8.3907   47.866   6.5562   47.866   6.5562   0.0000   0.0000  117.722   8.3907  117.722   8.3907 -0.000000 0.000000 
1 1 1    4    0   36 o   24.829   14.184   2.8661   3.7215   2.8661   3.7215   0.0000   0.0000   24.829   14.184   24.829   14.184 -0.000000 0.000000 
1 1 1    4    0   37 o  157.735   8.1766   85.722   8.6084   85.722   8.6084   0.0000   0.0000  157.735   8.1766  157.735   8.1766 -0.000000 0.000000 
1 1 1    4    1    0 o  311.587   7.6552  326.802   15.997   0.0000   0.0000  326.802   15.997  311.587   7.6552  311.587   7.6552 -0.000000 0.000000 
1 1 1    4    1    1 o  619.296   6.5426  1290.38   27.209  1273.41   38.470  1307.37   38.489  615.214   9.3113  623.378   9.1938 -8.164185 13.08529 
1 1 1    4    1    2 o  318.225   3.8734  340.298   8.2774  344.875   11.715  335.736   11.697  320.362   5.4453  316.087   5.5101 4.275909 7.746767 
1 1 1    4    1    3 o  179.877   2.9050  108.697   3.5092  107.618   4.9611  109.777   4.9643  178.983   4.1274  180.770   4.0892 -1.787888 5.810056 
1 1 1    4    1    4 o  215.019   3.1276  155.352   4.5153  159.551   6.4031  151.199   6.3683  217.911   4.3754  212.128   4.4703 5.782791 6.255223 
1 1 1    4    1    5 o   89.799   2.6253   27.092   1.5832   27.459   2.2473   26.731   2.2306   90.402   3.7016   89.195   3.7239 1.207352 5.250620 
1 1 1    4    1    6 f  288.140   3.6838  279.323   7.1274  285.279   10.092  273.395   10.068  291.210   5.1601  285.070   5.2588 6.140076 7.367615 
1 1 1    4    1    7 o   60.412   2.8623   12.277   1.1611   12.056   1.6423   12.498   1.6419   59.867   4.0848   60.957   4.0107 -1.090424 5.724615 
1 1 1    4    1    8 o   17.024   4.7932   0.5181   0.8004   0.2326   1.3667   0.6672   0.9875   17.270   7.1686   16.779   6.3647 0.4914417 9.586341 
1 1 1    4    1    9 o  247.428   4.8672  206.421   8.0875  205.421   11.409  207.431   11.466  246.826   6.8827  248.030   6.8838 -1.204559 9.734334 
1 1 1    4    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   12 o  216.625   3.3356  157.788   4.8522  160.618   6.8868  154.997   6.8376  218.556   4.6921  214.695   4.7423 3.861618 6.671218 
1 1 1    4    1   13 o  523.492   5.7766  923.095   20.308  933.551   28.736  912.663   28.703  526.461   8.1275  520.522   8.2110 5.939453 11.55324 
1 1 1    4    1   14 o  279.611   3.9751  263.156   7.4276  266.484   10.053  259.156   11.022  281.576   5.3163  277.646   5.9112 3.929565 7.950177 
1 1 1    4    1   15 o  215.633   6.1244  156.491   8.8423  172.921   12.658  140.835   12.357  226.706   8.3143  204.560   8.9948 22.14569 12.24884 
1 1 1    4    1   16 o  239.217   4.3511  191.525   6.6312  195.038   11.391  189.724   8.1555  240.827   7.0433  237.607   5.1109 3.219421 8.702287 
1 1 1    4    1   17 o  344.808   4.3289  399.651   10.024  395.280   14.167  404.031   14.184  342.919   6.1519  346.698   6.0919 -3.778961 8.657769 
1 1 1    4    1   18 f  362.290   4.4774  441.379   10.894  443.152   15.426  439.616   15.386  363.016   6.3274  361.564   6.3365 1.451721 8.954789 
1 1 1    4    1   19 o  286.057   3.9549  275.189   7.5974  272.903   10.768  277.454   10.720  284.872   5.6287  287.243   5.5574 -2.370911 7.909885 
1 1 1    4    1   20 o  122.319   3.6222   50.329   2.9734   51.090   4.1484   49.525   4.2642  123.274   5.0109  121.364   5.2318 1.909523 7.244381 
1 1 1    4    1   21 o  253.883   3.8311  216.901   6.5304  221.409   9.2060  212.335   9.2650  256.546   5.3434  251.221   5.4916 5.324921 7.662191 
1 1 1    4    1   22 o  328.690   6.1106  364.756   13.486  361.788   18.846  367.870   19.305  327.335   8.5732  330.046   8.7096 -2.710632 12.22115 
1 1 1    4    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   24 o   97.359   5.7089   32.419   3.6916   28.338   5.3877   36.030   5.0684   91.454   8.7722  103.264   7.3085 -11.80943 11.41772 
1 1 1    4    1   25 o  112.887   3.6163   42.967   2.7382   42.259   3.9531   43.619   3.7965  111.982   5.2565  113.792   4.9680 -1.809738 7.232677 
1 1 1    4    1   26 o  113.443   3.7336   43.343   2.8418   40.768   3.9634   46.067   4.0768  109.971   5.3666  116.915   5.1922 -6.943634 7.467237 
1 1 1    4    1   27 o  166.352   3.5816   93.217   4.0002   95.123   5.7405   91.417   5.5773  168.002   5.0880  164.702   5.0423 3.300247 7.163274 
1 1 1    4    1   28 o   94.766   4.0205   30.313   2.5579   31.342   3.6365   29.306   3.5987   96.362   5.6194   93.170   5.7515 3.192612 8.040948 
1 1 1    4    1   29 f  186.290   3.7095  117.163   4.6404  115.161   6.5124  119.227   6.6139  184.673   5.2511  187.907   5.2411 -3.234161 7.419081 
1 1 1    4    1   30 o  145.965   3.5754   71.804   3.4986   73.841   5.1293   70.032   4.7842  147.881   5.1648  144.050   4.9455 3.831543 7.150724 
1 1 1    4    1   31 o   46.027   7.7919   6.7516   2.2969   10.795   4.0687   4.8602   2.7828   54.942   11.401   37.111   10.625 17.83117 15.58389 
1 1 1    4    1   32 o  113.117   4.7020   42.333   3.1947   45.936   6.1868   41.022   3.7306  116.053   7.9382  110.181   5.0417 5.872337 9.403899 
1 1 1    4    1   33 o  113.725   8.1964   44.199   6.2600   0.0000   0.0000   44.199   6.2600  ?   ?   113.725   8.1964      ?      ? 
1 1 1    4    1   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   35 o   44.766   8.2636   7.0421   2.3917   6.4352   2.9060   8.3161   4.2106   42.100   10.351   47.432   12.884 -5.332706 16.52722 
1 1 1    4    1   36 o   28.855   7.8502   1.8298   1.9902   1.2383   2.3666   3.2584   3.6781   24.474   9.6928   33.236   12.351 -8.762871 15.70038 
1 1 1    4    1   37 o   39.349   7.2271   5.6679   1.9419   4.6568   2.6948   6.7601   2.8007   35.765   10.519   42.934   9.9137 -7.169868 14.45415 
1 1 1    4    2    0 o  139.136   5.4186   65.324   5.0457   0.0000   0.0000   65.324   5.0457  139.136   5.4186  139.136   5.4186 -0.000000 0.000000 
1 1 1    4    2    1 o  270.977   4.9430  246.793   8.9937  241.865   12.585  251.937   12.858  268.213   6.9867  273.740   6.9941 -5.527283 9.885931 
1 1 1    4    2    2 o  122.689   3.1651   50.681   2.4750   50.920   3.0559   50.226   4.2196  123.121   3.6958  122.258   5.1393 0.8632355 6.330230 
1 1 1    4    2    3 o  254.974   3.4000  218.483   5.8208  213.313   8.2245  223.673   8.2393  251.949   4.8608  257.999   4.7553 -6.049866 6.799998 
1 1 1    4    2    4 f   44.327   3.0391   6.6377   0.8998   7.2408   1.2521   5.9936   1.2939   46.422   4.0164   42.232   4.5622 4.190819 6.078236 
1 1 1    4    2    5 o  153.313   2.7874   79.011   2.8681   82.567   4.0684   75.498   4.0438  156.745   3.8649  149.880   4.0175 6.865173 5.574743 
1 1 1    4    2    6 o  388.577   4.5071  508.903   11.758  524.304   16.647  493.571   16.610  394.464   6.2839  382.690   6.4629 11.77383 9.014262 
1 1 1    4    2    7 o  122.889   2.7381   50.795   2.2594   49.803   3.1890   51.796   3.2016  121.682   3.9025  124.096   3.8416 -2.414291 5.476106 
1 1 1    4    2    8 o  181.091   4.2353  110.451   5.1460  104.045   7.2081  117.110   7.3490  175.725   6.1079  186.456   5.8689 -10.73083 8.470567 
1 1 1    4    2    9 o  346.151   5.9205  404.846   13.761  395.551   19.401  414.259   19.522  342.134   8.4435  350.168   8.3015 -8.034119 11.84097 
1 1 1    4    2   10 o  119.026   3.6428   47.945   2.7150   48.457   3.3000   46.872   4.7761  120.057   4.0930  117.995   6.0272 2.061714 7.285617 
1 1 1    4    2   11 o  355.931   6.1453  427.117   14.689  433.098   20.855  421.230   20.692  358.408   8.6644  353.455   8.7170 4.953278 12.29055 
1 1 1    4    2   12 o  339.331   5.9563  388.247   13.572  385.803   19.292  390.643   19.098  338.262   8.4923  340.400   8.3541 -2.138123 11.91260 
1 1 1    4    2   13 o  209.863   3.5075  147.809   4.9163  145.750   6.5941  150.386   7.3769  208.232   4.7154  211.494   5.1938 -3.262589 7.014982 
1 1 1    4    2   14 f  454.461   5.1773  694.708   15.801  690.569   22.343  698.850   22.349  453.105   7.3425  455.818   7.3010 -2.712952 10.35458 
1 1 1    4    2   15 o  334.542   4.2247  376.424   9.4716  345.726   13.311  407.910   13.481  320.705   6.1802  348.379   5.7619 -27.67398 8.449475 
1 1 1    4    2   16 o  707.881   7.5067  1688.99   35.679  1648.48   50.418  1729.62   50.498  699.350   10.735  716.413   10.496 -17.06287 15.01332 
1 1 1    4    2   17 o  128.334   3.4099   54.926   2.9228   59.188   4.4228   51.621   3.8944  132.718   4.9622  123.949   4.6784 8.768799 6.819864 
1 1 1    4    2   18 o  470.147   6.5207  741.184   19.476  754.676   33.644  734.385   23.884  473.121   10.589  467.172   7.6127 5.948792 13.04132 
1 1 1    4    2   19 o   49.168   5.8031   8.3002   1.8597   9.5161   2.6490   7.1184   2.6115   53.164   7.4195   45.173   8.9250 7.990719 11.60623 
1 1 1    4    2   20 o  151.885   3.4511   77.513   3.5188   74.498   4.9207   80.668   5.0338  148.862   4.9221  154.908   4.8387 -6.045792 6.902183 
1 1 1    4    2   21 o  278.501   5.6545  261.623   10.572  252.922   14.903  270.439   15.001  273.822   8.1040  283.180   7.8879 -9.357788 11.30899 
1 1 1    4    2   22 o  255.870   5.4084  220.497   9.2870  210.477   12.873  231.373   13.412  249.813   7.6728  261.928   7.6244 -12.11427 10.81681 
1 1 1    4    2   23 f   40.321   8.7167   5.7100   2.2916   5.7100   2.2916   0.0000   0.0000   40.321   8.7167  ?   ?       ?      ? 
1 1 1    4    2   24 o  231.579   5.6256  182.346   8.6921  171.262   12.801  191.828   11.840  224.901   8.4756  238.257   7.3997 -13.35580 11.25124 
1 1 1    4    2   25 o  262.125   3.9356  231.581   6.9271  226.710   9.7141  236.621   9.8808  259.319   5.5779  264.932   5.5535 -5.612091 7.871119 
1 1 1    4    2   26 o  213.532   3.7293  153.669   5.3458  147.894   7.5117  159.596   7.6095  209.457   5.3401  217.607   5.2070 -8.149872 7.458539 
1 1 1    4    2   27 o  114.723   3.7332   44.542   2.8653   47.773   3.9902   41.102   4.1171  119.060   4.9904  110.386   5.5537 8.674042 7.466454 
1 1 1    4    2   28 o   69.122   4.5465   16.187   2.1060   17.010   2.9382   15.317   3.0200   70.951   6.1664   67.292   6.6827 3.659149 9.093013 
1 1 1    4    2   29 o  268.928   5.0295  241.789   8.5100  255.641   15.107  235.350   10.300  274.027   8.2092  263.828   5.8131 10.19888 10.05896 
1 1 1    4    2   30 o  156.906   4.6020   83.834   4.4491   82.314   8.0601   84.501   5.3356  155.598   7.7134  158.215   5.0216 -2.617767 9.203994 
1 1 1    4    2   31 f  118.673   4.4313   47.975   3.4306   46.563   5.5087   48.869   4.3847  117.109   7.0043  120.238   5.4301 -3.129173 8.862628 
1 1 1    4    2   32 o   85.630   5.6063   26.259   2.8802   22.074   5.2138   28.098   3.4553   80.146   9.6868   91.113   5.6469 -10.96733 11.21258 
1 1 1    4    2   33 o  107.620   8.1935   39.586   5.9218   0.0000   0.0000   39.586   5.9218  ?   ?   107.620   8.1935      ?      ? 
1 1 1    4    2   34 o   85.651   9.3328   25.304   5.3683   25.304   5.3683   0.0000   0.0000   85.651   9.3328  ?   ?       ?      ? 
1 1 1    4    2   35 f   63.687   10.556   14.209   4.5148   14.209   4.5148   0.0000   0.0000   63.687   10.556  ?   ?       ?      ? 
1 1 1    4    2   36 o   64.108   6.6125   14.057   2.7429   15.408   4.6160   13.320   3.4104   66.158   10.389   62.058   8.1829 4.099483 13.22500 
1 1 1    4    2   37 o   78.481   6.0661   21.584   3.0465   21.335   5.1252   21.721   3.7885   77.645   9.8288   79.316   7.1124 -1.670967 12.13226 
1 1 1    4    3    0 f  384.463   8.9107  497.763   22.979   0.0000   0.0000  497.763   22.979  384.463   8.9107  384.463   8.9107 -0.000000 0.000000 
1 1 1    4    3    1 o  112.923   3.2400   42.871   2.2880   42.911   2.7708   42.786   4.0566  113.020   3.6506  112.826   5.3537 0.1940231 6.479902 
1 1 1    4    3    2 f  865.743   8.9215  2531.47   51.870  2538.54   73.361  2524.39   73.349  866.960   12.600  864.527   12.634 2.433105 17.84292 
1 1 1    4    3    3 o  210.858   3.0917  149.414   4.3780  148.677   6.1945  150.150   6.1884  210.338   4.3853  211.378   4.3594 -1.040359 6.183435 
1 1 1    4    3    4 o  207.565   3.0810  144.836   4.2931  150.050   6.0888  139.681   6.0540  211.284   4.2912  203.846   4.4223 7.437241 6.162016 
1 1 1    4    3    5 o  309.773   3.8446  323.008   7.9971  328.822   11.312  317.198   11.307  312.567   5.3888  306.979   5.4848 5.587524 7.689141 
1 1 1    4    3    6 o  189.644   3.0161  120.999   3.8391  126.585   5.4641  115.552   5.3950  193.973   4.1946  185.315   4.3350 8.658066 6.032147 
1 1 1    4    3    7 o  217.288   4.4661  159.177   6.5170  160.394   9.2329  157.969   9.2000  218.118   6.3031  216.459   6.3288 1.659149 8.932103 
1 1 1    4    3    8 o  264.261   4.9552  235.501   8.7938  233.397   12.416  237.619   12.457  263.073   7.0274  265.448   6.9879 -2.375458 9.910399 
1 1 1    4    3    9 o  157.805   3.5310   82.689   3.5451   80.426   4.3360   87.252   6.1571  154.644   4.1750  160.967   5.6957 -6.322784 7.062044 
1 1 1    4    3   10 o  225.234   3.3222  170.570   5.0249  171.811   7.0836  169.313   7.1293  226.061   4.6659  224.408   4.7306 1.652863 6.644463 
1 1 1    4    3   11 o  256.083   5.1550  221.174   8.8532  208.227   12.541  234.037   12.500  248.578   7.5122  263.588   7.0615 -15.01044 10.31005 
1 1 1    4    3   12 o  343.398   6.0593  397.447   13.971  390.279   19.820  404.527   19.697  340.306   8.6722  346.491   8.4649 -6.185638 12.11865 
1 1 1    4    3   13 o  403.970   4.7412  549.062   12.861  559.326   18.209  538.844   18.167  407.744   6.6499  400.196   6.7597 7.548004 9.482335 
1 1 1    4    3   14 f  428.078   6.0638  619.795   16.454  607.229   28.280  626.226   20.231  424.622   9.9169  431.534   6.9809 -6.912567 12.12758 
1 1 1    4    3   15 o  445.720   5.1232  668.096   15.329  644.244   21.626  692.185   21.732  437.713   7.3567  453.726   7.1321 -16.01294 10.24638 
1 1 1    4    3   16 o  256.850   3.7026  221.721   6.3864  224.794   9.0525  218.676   9.0112  258.623   5.2120  255.077   5.2604 3.546051 7.405202 
1 1 1    4    3   17 o  342.952   4.3233  395.493   9.9520  378.967   14.022  412.270   14.127  335.724   6.2191  350.180   6.0073 -14.45642 8.646640 
1 1 1    4    3   18 o   94.074   3.7580   29.724   2.3732   28.667   3.3049   30.849   3.4101   92.350   5.3289   95.799   5.3004 -3.449440 7.516043 
1 1 1    4    3   19 o  333.619   5.2971  377.329   11.149  382.318   13.656  367.354   19.309  337.116   6.0318  330.122   8.7096 6.994049 10.59428 
1 1 1    4    3   20 o  281.999   4.8453  268.075   8.6185  268.858   10.525  266.482   15.014  282.742   5.5431  281.257   7.9488 1.485138 9.690672 
1 1 1    4    3   21 o  165.466   5.4415   93.423   5.9222   86.498   9.1664   98.385   7.7590  160.056   8.5277  170.875   6.7614 -10.81895 10.88295 
1 1 1    4    3   22 o  375.183   6.5688  475.487   16.547  462.093   23.153  489.472   23.657  369.776   9.3234  380.590   9.2558 -10.81442 13.13754 
1 1 1    4    3   23 f  188.926   3.5882  120.030   4.5471  117.334   6.2506  123.061   6.6269  186.684   4.9856  191.168   5.1618 -4.483673 7.176436 
1 1 1    4    3   24 o   75.108   6.3514   18.529   3.1066   16.877   3.8738   21.508   5.2003   70.620   8.1679   79.595   9.7286 -8.974800 12.70278 
1 1 1    4    3   25 o  198.385   3.8729  132.749   5.1313  131.639   7.6530  133.656   6.9163  197.591   5.7673  199.180   5.1706 -1.588120 7.745731 
1 1 1    4    3   26 f  178.775   3.5593  107.653   4.2725  105.811   5.9719  109.584   6.1150  177.212   5.0179  180.339   5.0491 -3.127396 7.118513 
1 1 1    4    3   27 o  154.290   4.4412   82.997   4.3123   88.612   5.3545   72.633   7.2747  162.138   4.9175  146.441   7.3970 15.69701 8.882422 
1 1 1    4    3   28 o  181.115   4.5223  109.030   5.0748  115.830   9.2828  106.132   6.0606  184.841   7.4781  177.389   5.0874 7.452454 9.044506 
1 1 1    4    3   29 o  155.182   5.3271   81.805   5.5463   86.790   7.9177   77.003   7.7717  159.861   7.3750  150.503   7.6891 9.357437 10.65425 
1 1 1    4    3   30 f   97.244   4.8600   33.024   3.0782   25.378   4.5356   39.554   4.1913   86.353   7.8211  108.135   5.7715 -21.78227 9.720067 
1 1 1    4    3   31 o  183.324   5.2704  113.935   6.4535  117.670   9.7064  110.976   8.6398  185.906   7.7744  180.742   7.1179 5.164642 10.54073 
1 1 1    4    3   32 o   75.180   6.5953   19.331   3.3198   21.564   4.8298   17.331   4.5706   79.327   9.0659   71.033   9.5813 8.294739 13.19063 
1 1 1    4    3   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   34 o   90.363   5.4605   28.431   2.9565   26.726   5.5382   29.111   3.4963   88.056   9.3652   92.669   5.6180 -4.613304 10.92110 
1 1 1    4    3   35 o   74.051   7.2528   19.125   3.5832   16.371   4.9615   22.126   5.1805   68.328   10.812   79.774   9.6698 -11.44607 14.50558 
1 1 1    4    3   36 o   89.637   5.8673   28.593   3.3439   25.183   5.5147   30.576   4.2051   84.798   9.6838   94.477   6.6277 -9.679451 11.73463 
1 1 1    4    3   37 o   28.414   8.0800   1.7117   2.3263   0.8598   3.8711   2.1932   2.9103   28.321   11.931   28.506   10.899 -0.1856117 16.16002 
1 1 1    4    4    0 o  572.360   8.7096  1105.57   33.442  1096.84   47.300  1114.29   47.289  570.087   12.368  574.633   12.267 -0.000000 0.000000 
1 1 1    4    4    1 o  249.456   4.0635  209.125   6.8075  209.125   6.8075   0.0000   0.0000  249.456   4.0635  ?   ?       ?      ? 
1 1 1    4    4    2 o  154.465   2.7540   80.197   2.8562   78.192   4.0373   82.205   4.0412  152.531   3.9413  156.398   3.8476 -3.867523 5.507984 
1 1 1    4    4    3 o   87.985   2.5593   26.027   1.5116   26.859   2.1353   25.192   2.1402   89.396   3.5567   86.574   3.6810 2.822090 5.118621 
1 1 1    4    4    4 o  248.614   3.3732  207.988   5.6314  211.387   7.9727  204.603   7.9554  250.645   4.7365  246.583   4.8041 4.062088 6.746339 
1 1 1    4    4    5 o   47.812   3.4242   7.5364   1.0645   8.3204   1.7757   7.0966   1.3300   49.700   5.3202   45.925   4.3124 3.775715 6.848418 
1 1 1    4    4    6 o   20.326   4.7780   1.2677   0.7782   0.8298   1.0756   1.7486   1.1272   17.967   6.6787   22.685   6.8347 -4.718309 9.556059 
1 1 1    4    4    7 o  331.670   5.6822  371.709   12.641  393.968   17.920  349.662   17.835  341.612   7.8113  321.729   8.2543 19.88226 11.36442 
1 1 1    4    4    8 o   87.664   3.2201   25.182   1.8087   23.741   2.2162   28.058   3.1297   84.025   3.9275   91.303   5.1041 -7.277328 6.440276 
1 1 1    4    4    9 o  276.419   3.6595  256.994   6.7922  250.733   9.5672  263.357   9.6445  273.020   5.2179  279.817   5.1323 -6.796722 7.318939 
1 1 1    4    4   10 o  397.791   5.7036  536.168   14.347  542.079   17.602  524.471   24.763  401.319   6.5311  394.263   9.3524 7.056488 11.40714 
1 1 1    4    4   11 o  297.134   3.8582  296.977   7.6989  296.753   10.884  297.202   10.892  297.022   5.4562  297.246   5.4564 -0.2243347 7.716373 
1 1 1    4    4   12 o  375.753   7.0667  477.618   17.576  484.239   23.078  468.473   27.122  379.018   9.0666  372.488   10.842 6.530090 14.13344 
1 1 1    4    4   13 o  536.925   8.3759  972.944   30.190  947.820   42.869  997.666   42.524  530.003   12.044  543.847   11.643 -13.84393 16.75177 
1 1 1    4    4   14 o  274.764   3.7538  253.707   6.9266  251.105   9.7784  256.327   9.8130  273.350   5.3267  276.179   5.2907 -2.829132 7.507693 
1 1 1    4    4   15 o  395.322   4.6934  525.564   12.451  499.831   17.550  551.638   17.667  385.566   6.7779  405.077   6.4941 -19.51074 9.386897 
1 1 1    4    4   16 o  328.767   4.2002  363.349   9.2715  372.989   13.127  353.753   13.097  333.123   5.8677  324.412   6.0113 8.711670 8.400380 
1 1 1    4    4   17 o  234.781   4.4296  186.376   6.5768  188.410   8.0684  182.350   11.353  236.760   5.0744  232.802   7.2618 3.958481 8.859103 
1 1 1    4    4   18 f  116.971   3.3547   45.966   2.6346   45.090   3.6753   46.892   3.7786  115.826   4.7249  118.116   4.7635 -2.290550 6.709422 
1 1 1    4    4   19 o   83.732   3.8260   23.552   2.1462   23.242   2.9263   23.913   3.1572   83.140   5.2410   84.324   5.5753 -1.183838 7.651935 
1 1 1    4    4   20 f  350.320   4.4249  412.998   10.410  407.571   14.677  418.493   14.767  348.002   6.2799  352.639   6.2355 -4.637390 8.849763 
1 1 1    4    4   21 o  191.573   4.8774  123.559   6.2704  120.433   8.6670  126.991   9.0829  189.041   6.8268  194.105   6.9678 -5.064056 9.754798 
1 1 1    4    4   22 o  229.499   4.4757  175.955   6.4890  173.202   7.9010  181.659   11.374  226.880   5.1855  232.118   7.2963 -5.238251 8.951344 
1 1 1    4    4   23 o  368.552   4.6320  458.318   11.464  455.010   16.144  461.683   16.283  367.211   6.5465  369.892   6.5549 -2.680786 9.264030 
1 1 1    4    4   24 o  335.279   6.3199  381.152   14.225  368.616   20.063  393.825   20.172  329.689   9.0614  340.868   8.8121 -11.17828 12.63974 
1 1 1    4    4   25 o  154.348   5.2108   80.193   5.3843   76.536   7.2737   84.625   8.0082  150.496   7.1968  158.200   7.5376 -7.704437 10.42159 
1 1 1    4    4   26 o  192.044   5.9337  125.966   7.4299  120.886   11.909  129.204   9.5072  188.620   9.4012  195.469   7.2424 -6.849243 11.86741 
1 1 1    4    4   27 o  213.153   5.6151  154.126   8.0335  157.002   11.590  151.468   11.145  215.041   8.0258  211.266   7.8551 3.775208 11.23012 
1 1 1    4    4   28 o  151.411   5.4034   76.013   5.4197   89.317   8.5711   67.150   6.9957  162.140   7.8715  140.682   7.4046 21.45786 10.80686 
1 1 1    4    4   29 o  155.604   5.5733   81.809   5.6910   85.114   9.1473   79.722   7.2691  157.947   8.6236  153.261   7.0625 4.685913 11.14656 
1 1 1    4    4   30 o   79.049   5.9202   22.078   2.6685   19.909   5.3268   22.804   3.0834   76.000   10.437   82.098   5.5924 -6.097992 11.84045 
1 1 1    4    4   31 f  179.607   4.9309  111.056   5.4816  105.757   9.7675  113.492   6.6228  176.013   8.2632  183.200   5.3830 -7.186646 9.861895 
1 1 1    4    4   32 o  175.459   7.7965  104.955   9.1870   0.0000   0.0000  104.955   9.1870  ?   ?   175.459   7.7965      ?      ? 
1 1 1    4    4   33 o   44.090   13.434   6.9281   4.3368   0.0000   0.0000   6.9281   4.3368  ?   ?    44.090   13.434      ?      ? 
1 1 1    4    4   34 o  110.427   4.6826   39.277   2.8942   45.572   6.3219   37.608   3.2554  115.356   8.1605  105.498   4.5948 9.857857 9.365119 
1 1 1    4    4   35 o   89.896   5.0929   26.133   2.7143   31.018   5.4669   24.535   3.1269   94.795   8.5875   84.998   5.4779 9.797455 10.18586 
1 1 1    4    4   36 o   40.325   6.8103   6.3404   1.8921   8.0538   2.3695   3.3249   3.1434   48.368   7.2946   32.282   11.503 16.08519 13.62064 
1 1 1    4    5    0 o  165.741   4.1137   92.720   4.5650   95.437   6.4886   90.058   6.4237  168.162   5.7608  163.320   5.8739 -0.000000 0.000000 
1 1 1    4    5    1 o  156.086   3.2539   80.495   2.9234   79.143   3.3455   84.861   6.0124  153.445   3.2465  158.727   5.6403 -5.281967 6.507881 
1 1 1    4    5    2 o  473.447   7.3953  757.000   23.514  757.000   23.514   0.0000   0.0000  473.447   7.3953  ?   ?       ?      ? 
1 1 1    4    5    3 o  139.360   2.7071   65.323   2.5334   66.436   3.5860   64.214   3.5794  140.547   3.7992  138.173   3.8574 2.373642 5.414225 
1 1 1    4    5    4 f  106.452   3.5075   38.153   2.5075   37.891   3.5407   38.416   3.5517  106.086   4.9697  106.818   4.9511 -0.7322159 7.015094 
1 1 1    4    5    5 o  120.949   3.6177   49.274   2.9315   53.675   4.1750   44.995   4.1171  126.290   4.9226  115.608   5.3028 10.68189 7.235456 
1 1 1    4    5    6 f  251.734   4.7424  213.630   8.0173  212.796   11.347  214.462   11.330  251.241   6.7249  252.228   6.6884 -0.9872437 9.484730 
1 1 1    4    5    7 o  235.975   4.0347  188.355   6.0614  190.170   7.4855  184.900   10.330  237.745   4.6883  234.205   6.5677 3.539688 8.069390 
1 1 1    4    5    8 o  202.387   3.1480  137.714   4.2785  136.083   6.0381  139.358   6.0633  201.182   4.4690  203.591   4.4347 -2.408661 6.295919 
1 1 1    4    5    9 o  133.780   2.8882   60.132   2.5934   57.424   3.6351   62.939   3.7012  130.712   4.1410  136.848   4.0272 -6.136749 5.776375 
1 1 1    4    5   10 o  363.027   4.3559  443.617   10.619  449.002   14.997  438.203   15.037  365.243   6.1140  360.811   6.2059 4.431946 8.711731 
1 1 1    4    5   11 o  441.807   6.0592  652.953   17.074  672.701   29.335  642.836   20.998  446.594   9.7810  437.020   7.1544 9.574707 12.11835 
1 1 1    4    5   12 o  441.886   7.2266  658.364   21.442  674.723   30.425  642.221   30.223  447.356   10.127  436.416   10.312 10.94012 14.45310 
1 1 1    4    5   13 o  142.625   4.7406   68.757   4.5149   61.404   6.4627   75.766   6.3102  135.125   7.1218  150.124   6.2589 -14.99915 9.481193 
1 1 1    4    5   14 o  739.242   7.7728  1840.75   38.588  1835.94   54.556  1845.57   54.588  738.272   11.004  740.211   10.981 -1.938721 15.54555 
1 1 1    4    5   15 o  216.859   3.4975  158.180   5.0626  136.052   7.0547  181.675   7.2693  201.198   5.2211  232.520   4.6552 -31.32167 6.995078 
1 1 1    4    5   16 o  292.150   4.7392  286.008   8.8525  290.286   15.080  283.759   10.935  293.748   7.6443  290.552   5.6040 3.195313 9.478413 
1 1 1    4    5   17 o  374.951   4.5678  472.803   11.501  478.344   16.269  467.267   16.262  377.151   6.4234  372.752   6.4960 4.398926 9.135549 
1 1 1    4    5   18 o  228.433   3.5919  175.425   5.5099  174.120   7.7338  176.771   7.8520  227.571   5.0603  229.295   5.0991 -1.723724 7.183878 
1 1 1    4    5   19 o  210.372   3.5113  148.726   4.9598  145.032   6.9394  152.584   7.0915  207.702   4.9749  213.041   4.9566 -5.339752 7.022663 
1 1 1    4    5   20 o  130.833   4.7200   57.383   4.1265   55.131   5.5230   60.229   6.2084  127.954   6.4273  133.711   6.9139 -5.756325 9.439917 
1 1 1    4    5   21 o   84.079   7.1599   23.829   4.0428   23.829   4.0428   0.0000   0.0000   84.079   7.1599  ?   ?       ?      ? 
1 1 1    4    5   22 o  432.547   7.3507  634.714   21.342  614.626   30.288  654.523   30.076  425.665   10.595  439.430   10.192 -13.76447 14.70138 
1 1 1    4    5   23 o  138.989   5.2180   65.076   4.8485   63.242   6.5144   67.354   7.2595  136.834   7.0891  141.143   7.6587 -4.309235 10.43604 
1 1 1    4    5   24 f  212.440   5.2469  152.629   7.4857  153.233   10.595  152.027   10.577  212.861   7.4119  212.018   7.4286 0.8426514 10.49381 
1 1 1    4    5   25 o  354.503   6.5999  427.126   15.687  397.644   22.100  457.065   22.271  342.040   9.6213  366.967   9.0369 -24.92761 13.19982 
1 1 1    4    5   26 o  210.414   4.6239  150.456   6.1406  146.841   10.629  152.268   7.5230  208.289   7.5989  212.540   5.2706 -4.251175 9.247837 
1 1 1    4    5   27 o   69.500   4.9458   16.283   2.2840   16.832   3.5188   15.883   3.0025   70.471   7.4352   68.529   6.5241 1.942230 9.891677 
1 1 1    4    5   28 o  188.842   4.7780  118.433   5.5694  127.004   10.276  114.868   6.6273  193.261   7.9173  184.423   5.3509 8.837524 9.555944 
1 1 1    4    5   29 o  139.224   4.9439   62.240   4.1082   73.567   8.1884   58.429   4.7491  146.942   8.2977  131.507   5.3774 15.43494 9.887806 
1 1 1    4    5   30 o  166.185   4.8228   90.247   4.9189  102.545   9.2813   85.444   5.8005  173.421   7.9692  158.949   5.4340 14.47223 9.645517 
1 1 1    4    5   31 f   53.768   8.0665   12.404   1.9924   6.7908   5.5356   13.239   2.1356   44.947   15.312   62.589   5.0807 -17.64185 16.13295 
1 1 1    4    5   32 o   65.536   12.393   15.427   5.2548   0.0000   0.0000   15.427   5.2548  ?   ?    65.536   12.393      ?      ? 
1 1 1    4    5   33 o   32.631   7.4680   3.5700   1.8008   3.5773   3.1166   3.5664   2.2065   33.319   11.485   31.943   9.5488 1.376266 14.93609 
1 1 1    4    5   34 o   31.936   7.6656   3.2596   1.4912   2.0376   4.5375   3.4076   1.5789   32.920   13.291   30.951   7.6418 1.969404 15.33115 
1 1 1    4    5   35 o   81.610   6.0394   22.501   2.9660   24.220   5.7017   21.864   3.4729   83.198   10.205   80.021   6.4625 3.177795 12.07885 
1 1 1    4    5   36 o   46.211   8.4671   6.7966   2.4143   11.139   4.7837   5.3126   2.7966   54.296   13.238   38.125   10.560 16.17078 16.93425 
1 1 1    4    6    0 o   76.398   4.1647   19.912   2.0992   22.362   3.0598   17.734   2.8853   80.947   5.6932   71.848   6.0799 -0.000000 0.000000 
1 1 1    4    6    1 o  256.611   4.1556  217.286   6.7263  209.045   8.1376  235.060   11.951  249.224   4.8620  263.998   6.7408 -14.77386 8.311244 
1 1 1    4    6    2 o  130.669   3.7818   57.412   3.2967   56.847   4.4053   58.131   4.9699  129.958   5.0476  131.380   5.6329 -1.421631 7.563535 
1 1 1    4    6    3 o  124.951   3.5388   52.553   2.9616   57.725   4.2354   47.605   4.1428  130.978   4.8151  118.925   5.1871 12.05296 7.077519 
1 1 1    4    6    4 o  260.735   4.7658  229.186   8.3450  229.689   11.802  228.683   11.801  261.022   6.7328  260.448   6.7469 0.5742188 9.531563 
1 1 1    4    6    5 f  139.742   3.6802   65.746   3.4527   67.720   4.8846   63.775   4.8810  141.844   5.1278  137.641   5.2804 4.202866 7.360459 
1 1 1    4    6    6 f  139.243   3.3072   65.618   2.9475   66.566   3.6663   63.886   4.9566  140.712   3.8797  137.775   5.3570 2.937103 6.614334 
1 1 1    4    6    7 o   20.917   4.6196   1.4195   0.7571   2.0357   1.0419   0.7299   1.1021   24.158   6.3414   17.675   6.7193 6.483608 9.239192 
1 1 1    4    6    8 o  318.095   3.9621  340.356   8.4632  333.697   11.933  347.096   12.005  314.961   5.6415  321.229   5.5648 -6.268646 7.924250 
1 1 1    4    6    9 o  181.301   3.0669  110.506   3.7341  111.353   5.2748  109.654   5.2868  182.000   4.3156  180.603   4.3589 1.396423 6.133885 
1 1 1    4    6   10 o   80.223   2.9435   21.768   1.5725   22.951   2.1273   20.344   2.3347   82.645   3.8328   77.801   4.4685 4.843605 5.887072 
1 1 1    4    6   11 o  156.486   3.0040   82.255   3.1563   80.230   4.4143   84.373   4.5147  154.516   4.2540  158.455   4.2426 -3.939728 6.007992 
1 1 1    4    6   12 f  366.926   4.4162  452.623   10.882  454.108   15.373  451.133   15.406  367.530   6.2284  366.322   6.2623 1.208160 8.832345 
1 1 1    4    6   13 o  522.893   11.703  921.461   41.095  921.461   41.095   0.0000   0.0000  522.893   11.703  ?   ?       ?      ? 
1 1 1    4    6   14 o  243.978   7.3644  200.228   12.067   0.0000   0.0000  200.228   12.067  ?   ?   243.978   7.3644      ?      ? 
1 1 1    4    6   15 f  668.578   10.101  1510.49   45.325  1562.58   63.786  1457.36   64.416  680.314   13.961  656.842   14.603 23.47247 20.20300 
1 1 1    4    6   16 o  451.953   7.4377  688.813   22.572  677.548   31.962  700.022   31.882  448.248   10.617  455.658   10.419 -7.409363 14.87540 
1 1 1    4    6   17 o  121.618   4.9613   49.712   4.0495   48.095   5.6052   51.478   5.8569  119.553   6.9813  123.684   7.0512 -4.131241 9.922604 
1 1 1    4    6   18 o  295.468   5.7580  294.056   11.424  300.074   16.292  288.235   16.024  298.443   8.1285  292.493   8.1575 5.949799 11.51595 
1 1 1    4    6   19 o  156.016   4.1895   81.364   4.1356   83.467   7.2165   80.335   5.0465  157.458   6.8245  154.574   4.8614 2.884003 8.378936 
1 1 1    4    6   20 o  244.727   7.3865  201.964   12.140   0.0000   0.0000  201.964   12.140  ?   ?   244.727   7.3865      ?      ? 
1 1 1    4    6   21 o  328.853   5.9940  364.610   13.228  347.395   18.356  383.210   19.080  320.778   8.5209  336.927   8.4325 -16.14880 11.98804 
1 1 1    4    6   22 o  221.198   5.3704  169.846   6.7770  156.743   13.637  174.143   7.8096  214.995   9.4452  227.402   5.1138 -12.40685 10.74071 
1 1 1    4    6   23 f  229.758   4.7688  184.270   6.8449  160.767   11.703  196.492   8.4391  217.996   7.9935  241.521   5.2029 -23.52480 9.537642 
1 1 1    4    6   24 o   79.087   4.8721   21.854   2.4163   18.961   4.0937   23.402   2.9934   74.839   8.1451   83.335   5.3486 -8.495445 9.744262 
1 1 1    4    6   25 o  201.127   5.3266  136.497   7.1785  124.289   9.8920  150.079   10.434  191.622   7.6868  210.632   7.3759 -19.01085 10.65319 
1 1 1    4    6   26 o  280.930   5.2067  266.299   9.2786  270.005   16.052  264.439   11.371  282.017   8.4753  279.844   6.0503 2.173187 10.41333 
1 1 1    4    6   27 o  110.825   5.0949   40.493   3.3768   44.054   6.5914   39.226   3.9320  113.834   8.6221  107.816   5.4305 6.017784 10.18975 
1 1 1    4    6   28 o  150.586   4.5883   75.799   4.3102   79.530   7.7634   74.137   5.1823  152.998   7.5557  148.174   5.2079 4.824615 9.176644 
1 1 1    4    6   29 o   84.219   6.2110   26.151   2.5528   21.371   6.0836   27.172   2.8124   78.687   11.512   89.751   4.6660 -11.06407 12.42206 
1 1 1    4    6   30 o   96.815   4.6196   29.976   2.5780   35.360   5.4199   28.401   2.9308  101.896   7.9203   91.733   4.7574 10.16320 9.239261 
1 1 1    4    6   31 o   48.105   6.5046   7.8526   2.1014   0.0000   0.0000   7.8526   2.1014  ?   ?    48.105   6.5046      ?      ? 
1 1 1    4    6   32 o   99.254   8.8386   33.762   5.8915   0.0000   0.0000   33.762   5.8915  ?   ?    99.254   8.8386      ?      ? 
1 1 1    4    6   33 f  125.136   5.0342   55.006   3.3794   50.741   7.3851   56.136   3.8006  121.366   9.0608  128.906   4.3903 -7.539757 10.06840 
1 1 1    4    6   34 o   44.707   8.3711   7.7157   2.2576   4.9591   5.3934   8.3013   2.4859   40.231   14.955   49.182   7.5262 -8.950920 16.74219 
1 1 1    4    6   35 o   47.384   8.7904   8.5366   2.6014   7.1984   5.2833   8.9649   2.9888   44.730   14.960   50.038   9.2344 -5.308628 17.58086 
1 1 1    4    6   36 o   38.450   6.8378   5.3098   1.6889   5.6358   2.9418   5.1495   2.0627   39.126   10.828   37.775   8.3527 1.351753 13.67567 
1 1 1    4    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7    2 f   81.620   4.6301   22.413   2.5380   22.413   2.5380   0.0000   0.0000   81.620   4.6301  ?   ?       ?      ? 
1 1 1    4    7    3 f   79.258   4.7161   21.134   2.5103   21.134   2.5103   0.0000   0.0000   79.258   4.7161  ?   ?       ?      ? 
1 1 1    4    7    4 o   91.339   3.3723   28.061   2.0686   28.192   2.9262   27.930   2.9247   91.553   4.7593   91.126   4.7791 0.4266281 6.744697 
1 1 1    4    7    5 f  344.320   5.0834  404.438   11.089  415.439   13.690  383.449   18.909  351.397   5.8013  337.243   8.3491 14.15335 10.16677 
1 1 1    4    7    6 o  194.156   3.0723  126.722   4.0052  129.510   5.6649  123.935   5.6635  196.293   4.2973  192.018   4.3919 4.275635 6.144528 
1 1 1    4    7    7 o  352.589   5.1458  421.314   11.542  411.145   19.670  426.654   14.254  349.129   8.3892  356.050   5.9613 -6.921417 10.29155 
1 1 1    4    7    8 f  463.018   6.4584  727.737   18.791  736.456   22.924  709.881   32.805  467.647   7.2994  458.389   10.657 9.257904 12.91683 
1 1 1    4    7    9 o  178.539   4.3196  107.130   5.1793  107.130   5.1793   0.0000   0.0000  178.539   4.3196  ?   ?       ?      ? 
1 1 1    4    7   10 o  192.525   4.7476  124.728   6.1359  121.327   8.7083  128.081   8.6471  189.912   6.8279  195.138   6.5983 -5.226212 9.495180 
1 1 1    4    7   11 o  310.024   5.7258  323.374   11.921  326.453   16.897  320.322   16.821  311.495   8.0771  308.553   8.1178 2.941833 11.45154 
1 1 1    4    7   12 o  588.985   9.0895  1170.37   35.936  1128.52   50.795  1212.31   50.849  578.395   13.077  599.576   12.628 -21.18054 18.17899 
1 1 1    4    7   13 o  362.038   6.3722  441.111   15.490  453.154   22.085  429.451   21.732  366.905   8.9630  357.171   9.0600 9.734192 12.74431 
1 1 1    4    7   14 f  312.469   5.8896  328.297   12.355  339.448   17.706  317.715   17.249  317.640   8.3002  307.299   8.3579 10.34067 11.77912 
1 1 1    4    7   15 o  562.663   6.1529  1066.12   23.250  1069.18   32.885  1063.06   32.875  563.473   8.6904  561.853   8.7126 1.620544 12.30575 
1 1 1    4    7   16 f  157.533   3.2480   83.388   3.4340   83.095   4.7680   83.705   4.9500  157.248   4.5150  157.819   4.6703 -0.5717621 6.495931 
1 1 1    4    7   17 o  219.296   3.5047  161.694   5.1608  162.344   7.2489  161.025   7.3490  219.746   4.9120  218.846   5.0003 0.8997040 7.009371 
1 1 1    4    7   18 o   58.740   4.2174   11.744   1.6396   12.633   2.1953   10.623   2.4658   61.293   5.3333   56.187   6.5347 5.106281 8.434859 
1 1 1    4    7   19 o   93.955   4.1797   29.138   2.4410   31.237   4.4505   28.236   2.9194   96.284   6.8827   91.625   4.7444 4.659622 8.359488 
1 1 1    4    7   20 o   55.891   9.1399   10.555   3.4307   0.0000   0.0000   10.555   3.4307  ?   ?    55.891   9.1399      ?      ? 
1 1 1    4    7   21 o  261.675   4.8767  234.350   7.9503  221.656   13.989  240.406   9.6624  256.139   8.1325  267.212   5.3844 -11.07254 9.753453 
1 1 1    4    7   22 o   99.744   4.3274   33.570   2.7694   33.498   4.6612   33.609   3.4430   99.597   6.9689   99.891   5.1324 -0.2938309 8.654872 
1 1 1    4    7   23 o   49.062   6.7802   8.6162   2.0927   7.3571   3.4505   9.3488   2.6320   45.548   11.328   52.576   7.4543 -7.028149 13.56031 
1 1 1    4    7   24 o  184.584   4.4625  114.999   5.1848  114.982   9.0790  115.007   6.3160  184.409   7.3310  184.759   5.0903 -0.3501892 8.924900 
1 1 1    4    7   25 o  109.319   5.5162   40.382   4.0382   39.476   5.4816   41.458   5.9717  108.008   7.5571  110.630   8.0377 -2.621780 11.03248 
1 1 1    4    7   26 o   39.074   8.3328   5.0514   1.9664   5.0456   4.7990   5.0526   2.1556   40.345   14.230   37.803   8.6749 2.541515 16.66559 
1 1 1    4    7   27 o  262.114   5.1977  231.923   9.1495   0.0000   0.0000  231.923   9.1495  ?   ?   262.114   5.1977      ?      ? 
1 1 1    4    7   28 f  258.600   4.7065  217.402   6.9148  244.447   14.692  209.707   7.8370  267.886   8.1667  249.315   4.6807 18.57126 9.412998 
1 1 1    4    7   29 o   75.664   6.2936   18.538   2.4340   21.290   5.9758   17.990   2.6651   78.396   11.350   72.932   5.4414 5.464691 12.58725 
1 1 1    4    7   30 o   38.070   8.5061   4.8446   2.0002   4.1483   5.1407   4.9688   2.1714   38.754   14.562   37.386   8.7953 1.367565 17.01214 
1 1 1    4    7   31 o   34.853   11.460   4.0678   3.1046   0.0000   0.0000   4.0678   3.1046  ?   ?    34.853   11.460      ?      ? 
1 1 1    4    7   32 o  203.985   7.9960  142.173   10.954   0.0000   0.0000  142.173   10.954  ?   ?   203.985   7.9960      ?      ? 
1 1 1    4    7   33 o   51.333   8.2187   11.099   2.1094   6.1164   5.6388   11.910   2.2746   43.398   15.412   59.269   5.7146 -15.87087 16.43741 
1 1 1    4    7   34 o  129.602   5.1788   55.947   3.5354   60.172   8.2213   54.989   3.9159  131.737   9.2927  127.468   4.5745 4.268997 10.35760 
1 1 1    4    7   35 f   78.286   6.1098   20.455   2.5080   22.671   5.8906   19.965   2.7717   79.976   10.968   76.596   5.3883 3.379997 12.21967 
1 1 1    4    7   36 o   74.095   7.1155   20.573   2.8613   17.976   5.7251   21.437   3.3035   69.161   12.798   79.029   6.2244 -9.868034 14.23104 
1 1 1    4    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    2 o  373.191   8.5146  469.450   21.340  469.450   21.340   0.0000   0.0000  373.191   8.5146  ?   ?       ?      ? 
1 1 1    4    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    4 o  239.410   4.9134  193.022   7.8998  193.687   11.196  192.363   11.148  239.820   6.9518  239.000   6.9453 0.8201294 9.826793 
1 1 1    4    8    5 f  475.161   7.5821  763.924   24.184  791.933   34.247  736.065   34.155  483.910   10.538  466.412   10.904 17.49835 15.16423 
1 1 1    4    8    6 o  385.533   6.4852  501.413   16.782  523.757   23.844  479.481   23.623  394.075   9.0095  376.991   9.3307 17.08441 12.97050 
1 1 1    4    8    7 f   57.628   4.8245   11.010   1.5418   11.471   3.3343   10.884   1.7389   58.350   8.5088   56.906   4.5502 1.444546 9.649071 
1 1 1    4    8    8 o  289.217   4.6724  279.941   8.4733  285.569   15.027  277.316   10.260  291.237   7.6828  287.197   5.3196 4.040527 9.344722 
1 1 1    4    8    9 o  361.508   4.3213  439.385   10.491  441.477   14.806  437.275   14.867  362.375   6.0840  360.642   6.1384 1.732697 8.642591 
1 1 1    4    8   10 o  367.125   4.3894  453.117   10.821  455.874   15.260  450.329   15.348  368.250   6.1704  365.999   6.2444 2.251740 8.778740 
1 1 1    4    8   11 o  434.200   5.2943  635.076   14.680  630.408   24.933  637.553   18.162  432.878   8.5768  435.521   6.2096 -2.643616 10.58868 
1 1 1    4    8   12 o  317.502   4.0259  338.800   8.5828  330.225   12.063  347.591   12.214  313.432   5.7310  321.572   5.6556 -8.140259 8.051719 
1 1 1    4    8   13 f  476.515   5.3745  763.692   17.199  764.196   24.298  763.187   24.348  476.673   7.5904  476.356   7.6109 0.3170776 10.74896 
1 1 1    4    8   14 o  237.590   5.2830  190.052   8.4246  185.677   12.028  194.267   11.804  234.894   7.6246  240.287   7.3148 -5.393127 10.56603 
1 1 1    4    8   15 o  297.064   3.9781  296.805   7.9122  327.546   11.309  267.327   11.074  312.153   5.3946  281.975   5.8479 30.17770 7.956118 
1 1 1    4    8   16 o  272.173   3.9939  248.435   7.2691  256.502   10.863  241.894   9.7817  276.146   5.8576  268.200   5.4308 7.945984 7.987839 
1 1 1    4    8   17 o  206.014   4.4881  147.385   5.7159  130.652   10.018  155.462   6.9600  196.980   7.5728  215.048   4.8193 -18.06842 8.976262 
1 1 1    4    8   18 o  196.268   4.4075  132.320   5.3662  122.626   9.4658  136.910   6.5141  190.764   7.3887  201.773   4.8073 -11.00935 8.814920 
1 1 1    4    8   19 o  211.168   6.9007  150.279   9.7862   0.0000   0.0000  150.279   9.7862  ?   ?   211.168   6.9007      ?      ? 
1 1 1    4    8   20 o  194.079   4.9840  126.971   6.4821  127.092   9.4846  126.865   8.8794  194.141   7.2746  194.018   6.8147 0.1237946 9.967964 
1 1 1    4    8   21 o  313.963   5.3158  338.161   10.431  319.109   18.229  347.438   12.720  306.899   8.8443  321.026   5.9000 -14.12686 10.63166 
1 1 1    4    8   22 f  347.268   5.5124  405.982   12.053  413.379   21.185  402.442   14.656  349.165   9.0344  345.370   6.3187 3.795227 11.02481 
1 1 1    4    8   23 o  100.709   4.6956   34.819   2.9192   32.742   5.2132   35.769   3.5235   98.372   7.8911  103.046   5.0915 -4.673958 9.391157 
1 1 1    4    8   24 o  192.217   4.1622  123.160   4.6078  127.554   9.4232  121.780   5.2824  194.216   7.2247  190.219   4.1351 3.997299 8.324355 
1 1 1    4    8   25 o  207.806   4.7509  146.248   6.0901  145.418   11.049  146.611   7.2989  207.095   7.9445  208.517   5.2122 -1.422165 9.501710 
1 1 1    4    8   26 o  140.758   5.0011   68.578   4.2692   63.526   7.8229   70.721   5.0948  136.720   8.5200  144.795   5.2394 -8.074356 10.00211 
1 1 1    4    8   27 o  111.824   5.1566   44.103   3.0513   39.740   6.7555   45.222   3.4201  107.829   9.3288  115.820   4.3971 -7.990776 10.31318 
1 1 1    4    8   28 o  184.371   4.6916  118.311   4.7938  109.614   10.054  120.870   5.4537  179.378   8.3459  189.364   4.2884 -9.985809 9.383253 
1 1 1    4    8   29 o  218.197   4.6305  159.991   5.6820  164.102   11.985  158.799   6.4533  219.414   8.1335  216.980   4.4286 2.433792 9.261041 
1 1 1    4    8   30 o   41.852   8.7585   5.5325   2.0512   6.8830   5.4419   5.3089   2.2146   45.051   15.183   38.652   8.7368 6.399529 17.51706 
1 1 1    4    8   31 o  168.120   7.7371   96.382   8.7355   0.0000   0.0000   96.382   8.7355  ?   ?   168.120   7.7371      ?      ? 
1 1 1    4    8   32 o  102.053   5.6157   35.383   3.4030   36.230   6.6105   35.077   3.9694  102.426   9.6102  101.679   5.8130 0.7472305 11.23148 
1 1 1    4    8   33 o   30.457   6.7073   2.7780   1.4193   4.5393   2.6586   2.0759   1.6785   35.699   10.433   25.215   8.4325 10.48367 13.41468 
1 1 1    4    8   34 o  134.821   4.7248   58.252   3.4276   68.903   7.9280   55.804   3.8013  141.238   8.3583  128.403   4.4082 12.83508 9.449511 
1 1 1    4    8   35 o   41.291   8.3247   6.3135   2.0433   5.1936   5.0814   6.5295   2.2316   39.812   14.566   42.770   8.0653 -2.957741 16.64943 
1 1 1    4    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    2 o  149.020   3.9383   74.631   3.9413   74.631   3.9413   0.0000   0.0000  149.020   3.9383  ?   ?       ?      ? 
1 1 1    4    9    3 o  161.141   3.7403   88.414   3.6657   89.966   4.3644   84.698   6.7545  163.620   3.9718  158.662   6.3391 4.958694 7.480599 
1 1 1    4    9    4 o  517.820   5.6365  903.081   19.600  914.606   27.728  891.573   27.709  521.131   7.9227  514.509   8.0193 6.622253 11.27291 
1 1 1    4    9    5 o   78.313   2.8010   20.607   1.4728   20.518   2.0600   20.699   2.1064   78.141   3.9255   78.485   3.9964 -0.3441315 5.601900 
1 1 1    4    9    6 f  267.265   3.5553  240.121   6.3810  241.712   9.0095  238.520   9.0388  268.154   5.0029  266.375   5.0527 1.779022 7.110512 
1 1 1    4    9    7 o  397.286   4.5873  530.772   12.238  536.625   17.276  524.875   17.340  399.489   6.4393  395.083   6.5352 4.406006 9.174621 
1 1 1    4    9    8 o  364.258   5.2236  447.831   12.162  441.135   20.576  451.427   15.078  362.065   8.4622  366.452   6.1267 -4.386841 10.44722 
1 1 1    4    9    9 o  169.820   3.0345   96.871   3.4604   95.114   4.8612   98.675   4.9269  168.259   4.3020  171.380   4.2807 -3.120636 6.068934 
1 1 1    4    9   10 o  250.217   3.5029  210.405   5.8852  213.966   8.2972  206.799   8.3488  252.350   4.8959  248.084   5.0111 4.266037 7.005799 
1 1 1    4    9   11 o  472.009   5.2938  749.505   16.781  749.635   23.685  749.374   23.778  472.052   7.4714  471.966   7.5019 0.8578491E-01 10.58768 
1 1 1    4    9   12 o  213.554   3.3300  153.148   4.7745  148.710   6.6661  157.822   6.8416  210.379   4.7182  216.729   4.7005 -6.349899 6.660087 
1 1 1    4    9   13 o   93.682   7.5368   29.716   4.7166   33.048   6.6456   26.334   6.6952   99.019   9.9935   88.344   11.285 10.67479 15.07367 
1 1 1    4    9   14 o  377.194   6.5983  479.216   16.711  492.832   23.833  466.048   23.438  382.470   9.2787  371.918   9.3838 10.55228 13.19665 
1 1 1    4    9   15 o  338.948   6.2231  386.819   14.139  420.919   20.357  355.030   19.654  353.398   8.5773  324.498   9.0189 28.89935 12.44630 
1 1 1    4    9   16 o  399.159   5.9013  532.696   14.797  548.417   26.204  525.336   17.930  403.217   9.6768  395.099   6.7573 8.117920 11.80259 
1 1 1    4    9   17 o  183.167   4.2721  113.204   4.8956  112.106   8.6544  113.720   5.9367  182.436   7.0637  183.897   4.8070 -1.461548 8.544224 
1 1 1    4    9   18 o   66.075   7.2294   14.719   3.2080   0.0000   0.0000   14.719   3.2080  ?   ?    66.075   7.2294      ?      ? 
1 1 1    4    9   19 o  304.755   8.0609  313.400   16.498   0.0000   0.0000  313.400   16.498  ?   ?   304.755   8.0609      ?      ? 
1 1 1    4    9   20 o  237.822   4.6462  190.606   6.9049  191.413   12.273  190.232   8.3523  237.984   7.6788  237.660   5.2331 0.3237762 9.292455 
1 1 1    4    9   21 o  103.503   4.5231   36.954   2.9027   33.981   5.1118   38.368   3.5265  100.262   7.5918  106.744   4.9193 -6.481827 9.046233 
1 1 1    4    9   22 o  239.691   4.4181  194.155   6.0437  193.357   12.404  194.403   6.9209  239.052   7.7261  240.331   4.2881 -1.278427 8.836285 
1 1 1    4    9   23 o  343.536   5.3236  405.726   10.447  387.112   21.164  411.723   12.013  337.533   9.3366  349.539   5.1175 -12.00620 10.64715 
1 1 1    4    9   24 o  102.685   4.4296   37.835   2.5643   31.442   5.0975   40.001   2.9671   96.350   7.8780  109.020   4.0526 -12.67030 8.859254 
1 1 1    4    9   25 o  176.423   4.5173  107.090   4.3825  101.995   9.3635  108.519   4.9592  173.332   8.0439  179.514   4.1136 -6.181732 9.034698 
1 1 1    4    9   26 o  280.064   5.2737  268.700   9.1798  259.878   16.305  272.794   11.107  276.064   8.7946  284.063   5.8225 -7.998779 10.54734 
1 1 1    4    9   27 o  264.642   4.7938  232.873   7.1768  246.204   15.123  228.998   8.1535  268.748   8.3790  260.536   4.6600 8.212524 9.587678 
1 1 1    4    9   28 o  174.287   4.6533  102.258   4.4737  104.558   9.6832  101.634   5.0444  175.000   8.2393  173.575   4.3274 1.425369 9.306539 
1 1 1    4    9   29 o  108.353   5.3001   38.997   2.9556   41.493   7.0733   38.469   3.2532  109.940   9.5802  106.767   4.5371 3.172722 10.60023 
1 1 1    4    9   30 o   33.632   10.252   3.9233   2.5251   0.0000   0.0000   3.9233   2.5251  ?   ?    33.632   10.252      ?      ? 
1 1 1    4    9   31 o  156.717   7.8180   83.844   8.2281   0.0000   0.0000   83.844   8.2281  ?   ?   156.717   7.8180      ?      ? 
1 1 1    4    9   32 o   92.523   5.1182   30.210   3.0323   25.278   4.8507   33.373   3.8849   85.857   8.4126   99.189   5.8321 -13.33129 10.23648 
1 1 1    4    9   33 o   36.457   8.2692   3.9560   1.6897   5.4267   4.8710   3.7548   1.8016   40.506   14.331   32.408   8.2549 8.097748 16.53835 
1 1 1    4    9   34 o   41.204   8.3454   3.2301   1.9739   12.399   5.2488   1.7198   2.1302   57.310   13.802   25.097   9.3851 32.21319 16.69072 
1 1 1    4    9   35 f  112.404   5.1089   39.477   3.0241   50.793   7.3154   37.144   3.3212  120.280   9.0563  104.528   4.7312 15.75262 10.21772 
1 1 1    4   10    0 o  415.109   6.8184  580.729   18.984  585.564   26.846  575.894   26.850  416.846   9.6012  413.371   9.6839 -0.000000 0.000000 
1 1 1    4   10    1 o  333.307   5.0985  374.461   10.739  375.640   13.141  372.091   18.637  334.224   5.8545  332.390   8.3488 1.833618 10.19693 
1 1 1    4   10    2 f  399.841   5.3478  534.098   12.356  530.316   14.199  545.893   25.076  397.180   5.3233  402.502   9.2768 -5.321838 10.69564 
1 1 1    4   10    3 o  424.419   5.5449  597.212   13.639  588.610   15.669  624.113   27.708  418.441   5.5757  430.397   9.5861 -11.95557 11.08974 
1 1 1    4   10    4 o  280.961   4.6168  267.838   8.0425  271.806   9.7050  259.139   14.369  284.390   5.0815  277.531   7.7096 6.858948 9.233622 
1 1 1    4   10    5 o  264.607   3.5084  235.288   6.2345  236.296   8.7995  234.272   8.8344  265.177   4.9411  264.038   4.9822 1.139740 7.016898 
1 1 1    4   10    6 o  525.214   5.7092  928.045   20.137  921.608   28.414  934.540   28.543  523.383   8.0839  527.045   8.0642 -3.661804 11.41849 
1 1 1    4   10    7 o   85.486   2.8118   24.474   1.6116   22.776   2.2140   26.388   2.3504   82.341   4.0037   88.630   3.9489 -6.289131 5.623501 
1 1 1    4   10    8 o  445.516   5.0257  667.427   15.035  674.474   21.213  660.313   21.314  447.884   7.0526  443.148   7.1617 4.735840 10.05131 
1 1 1    4   10    9 o  320.160   4.0020  344.727   8.6000  356.321   12.124  332.985   12.201  325.587   5.5448  314.732   5.7724 10.85550 8.004085 
1 1 1    4   10   10 o  150.403   4.3669   76.750   3.7897   74.655   7.6142   77.439   4.3693  148.984   7.6101  151.822   4.2854 -2.838516 8.733762 
1 1 1    4   10   11 o  227.521   4.3022  171.223   6.0964  181.546   11.049  166.704   7.3098  232.321   7.0817  222.722   4.8871 9.598755 8.604307 
1 1 1    4   10   12 o  383.367   5.6785  494.848   13.666  494.122   24.054  495.193   16.607  383.001   9.3517  383.734   6.4442 -0.7329712 11.35703 
1 1 1    4   10   13 o  319.038   5.1801  342.555   11.095  330.792   15.618  354.538   15.764  313.500   7.4182  324.576   7.2321 -11.07654 10.36013 
1 1 1    4   10   14 o  215.906   5.1304  156.986   7.4347  163.445   10.537  150.582   10.492  220.340   7.1210  211.471   7.3874 8.869156 10.26073 
1 1 1    4   10   15 o  197.208   5.2969  131.216   6.9993  125.723   10.106  136.280   9.7035  193.211   7.7883  201.204   7.1813 -7.993423 10.59376 
1 1 1    4   10   16 o  622.025   8.3816  1314.26   32.805  1300.92   57.311  1320.77   40.008  618.693   13.793  625.358   9.5264 -6.665161 16.76328 
1 1 1    4   10   17 o  122.007   4.2421   44.998   2.6854   58.527   6.6702   42.381   2.9336  131.733   7.5396  112.280   3.8905 19.45334 8.484249 
1 1 1    4   10   18 o  200.443   4.7278  135.137   6.3642   0.0000   0.0000  135.137   6.3642  ?   ?   200.443   4.7278      ?      ? 
1 1 1    4   10   19 o  165.070   4.2782   92.375   4.3351   90.554   7.9073   93.157   5.1834  163.768   7.1896  166.372   4.6392 -2.603333 8.556479 
1 1 1    4   10   20 o  223.792   4.5082  168.024   6.3131  171.561   11.238  166.394   7.6309  225.315   7.4271  222.269   5.1122 3.046402 9.016424 
1 1 1    4   10   21 f  151.083   4.2257   75.167   3.9839   81.952   7.2366   72.216   4.7722  155.738   6.9191  146.427   4.8530 9.311752 8.451324 
1 1 1    4   10   22 o  146.588   4.1423   74.121   3.4209   69.443   7.0403   75.567   3.9140  143.309   7.3152  149.867   3.8888 -6.558029 8.284616 
1 1 1    4   10   23 o  191.957   4.5057  127.629   4.7462  118.806   10.112  130.121   5.3751  187.281   8.0398  196.633   4.0704 -9.351974 9.011473 
1 1 1    4   10   24 o  210.748   4.7417  149.884   6.1273  151.353   11.277  149.268   7.2987  211.146   7.9525  210.351   5.1667 0.7950745 9.483459 
1 1 1    4   10   25 o  160.642   4.5003   86.353   3.9550   88.954   8.6798   85.671   4.4430  161.808   7.9876  159.475   4.1485 2.332367 9.000669 
1 1 1    4   10   26 o   91.558   5.8376   28.824   3.2234   27.924   6.0275   29.185   3.8147   90.254   9.9445   92.861   6.1169 -2.607498 11.67513 
1 1 1    4   10   27 o   50.589   7.5326   4.6819   1.9590   17.812   5.6832   2.9114   2.0869   71.755   11.794   29.423   9.3740 42.33228 15.06524 
1 1 1    4   10   28 f  175.147   4.7189  104.809   4.5019  102.724   9.8090  105.365   5.0670  173.518   8.4176  176.775   4.2681 -3.257553 9.437854 
1 1 1    4   10   29 o  124.531   4.9007   49.135   3.2334   58.691   7.6599   47.063   3.5668  130.973   8.7086  118.090   4.4975 12.88269 9.801403 
1 1 1    4   10   30 o  177.658   5.2765  106.755   6.2954   0.0000   0.0000  106.755   6.2954  ?   ?   177.658   5.2765      ?      ? 
1 1 1    4   10   31 o   95.566   6.0638   31.550   3.2744   31.017   6.7687   31.712   3.7413   94.449   10.671   96.682   5.7621 -2.233299 12.12751 
1 1 1    4   10   32 o   79.605   6.4233   21.933   2.5402   21.866   6.2245   21.946   2.7825   78.752   11.769   80.459   5.1495 -1.707634 12.84658 
1 1 1    4   10   33 o  148.913   4.7871   69.329   3.8118   87.149   9.0089   65.443   4.2070  158.797   8.4476  139.028   4.5059 19.76962 9.574206 
1 1 1    4   10   34 f   28.676   8.4247   1.0864   1.9228   2.5963   5.2585   0.8533   2.0659   35.125   14.263   22.227   8.9700 12.89794 16.84944 
1 1 1    4   11    0 o   70.196   5.7858   17.247   2.6249   17.811   3.6596   16.650   3.7670   71.533   7.8597   68.859   8.4929 -0.000000 0.000000 
1 1 1    4   11    1 f  322.826   5.0003  350.162   10.221  349.584   12.514  351.320   17.714  322.503   5.7779  323.148   8.1626 -0.6443176 10.00057 
1 1 1    4   11    2 o  118.259   5.2505   47.070   4.1651   44.483   5.8912   49.656   5.8894  115.002   7.6280  121.515   7.2169 -6.513199 10.50092 
1 1 1    4   11    3 o  190.937   4.0646  123.089   4.8820  124.149   5.9552  120.916   8.5248  192.227   4.6131  189.646   6.6934 2.580994 8.129112 
1 1 1    4   11    4 o  258.808   4.5527  227.347   7.4153  231.593   9.0733  218.807   12.868  262.532   5.1462  255.083   7.5117 7.448578 9.105473 
1 1 1    4   11    5 f  237.167   4.2846  188.673   6.2469  190.010   11.448  188.105   7.4544  237.718   7.1712  236.615   4.6911 1.102798 8.569274 
1 1 1    4   11    6 o  263.131   4.5126  232.721   7.3608  232.953   13.271  232.619   8.8463  263.162   7.5092  263.101   5.0066 0.6109619E-01 9.025169 
1 1 1    4   11    7 f  174.379   3.9330   99.830   4.1889  107.918   7.8935   96.659   4.9423  179.146   6.5610  169.611   4.3389 9.535263 7.865920 
1 1 1    4   11    8 o  248.320   4.3755  203.736   6.7428  216.496   12.307  198.263   8.0601  253.733   7.2227  242.908   4.9409 10.82561 8.750958 
1 1 1    4   11    9 o  250.012   4.4868  210.135   6.9484  210.270   12.544  210.074   8.3457  250.005   7.4712  250.020   4.9705 -0.1478577E-01 8.973504 
1 1 1    4   11   10 o  218.135   4.3539  162.314   5.8224  154.289   10.562  165.817   6.9785  214.141   7.3445  222.129   4.6780 -7.988571 8.707823 
1 1 1    4   11   11 o  396.753   5.4001  522.497   12.324  543.849   25.292  515.848   14.113  401.772   9.3738  391.734   5.3645 10.03848 10.80025 
1 1 1    4   11   12 o  124.422   3.8651   52.020   3.2296   0.0000   0.0000   52.020   3.2296  ?   ?   124.422   3.8651      ?      ? 
1 1 1    4   11   13 f  519.112   6.8040  916.701   20.282  894.196   41.040  923.973   23.330  514.235   11.884  523.990   6.6297 -9.755371 13.60790 
1 1 1    4   11   14 o  313.082   4.4241  329.428   8.6440  330.856   15.407  328.773   10.442  313.459   7.3189  312.706   4.9724 0.7530518 8.848201 
1 1 1    4   11   15 f   39.364   8.3062   4.6719   2.7278   0.2506   3.8863   8.9658   3.8298   28.283   11.937   50.445   11.553 -22.16200 16.61242 
1 1 1    4   11   16 o  189.939   4.3547  120.277   5.0731  124.473   9.3937  118.550   6.0278  192.145   7.2797  187.733   4.7811 4.412109 8.709335 
1 1 1    4   11   17 o  298.246   7.8418  300.089   15.707   0.0000   0.0000  300.089   15.707  ?   ?   298.246   7.8418      ?      ? 
1 1 1    4   11   18 f  246.217   7.1828  204.697   11.877   0.0000   0.0000  204.697   11.877  ?   ?   246.217   7.1828      ?      ? 
1 1 1    4   11   19 f  180.327   4.8149  111.205   5.0816  106.846   9.9545  112.742   5.9095  177.664   8.3431  182.990   4.8088 -5.326675 9.629718 
1 1 1    4   11   20 o  102.301   4.8368   40.465   2.8118   24.745   4.9840   47.804   3.4055   85.426   8.6875  119.176   4.2549 -33.75028 9.673559 
1 1 1    4   11   21 o  164.280   4.2920   89.780   4.3834   94.397   7.9526   87.766   5.2536  167.132   7.0853  161.428   4.8460 5.703674 8.583956 
1 1 1    4   11   22 f  292.850   4.8362  291.273   8.0955  286.939   16.527  292.641   9.2858  290.924   8.4590  294.777   4.6907 -3.853149 9.672468 
1 1 1    4   11   23 o   66.075   5.0364   15.093   1.8827   14.207   3.8528   15.371   2.1579   64.620   8.8780   67.530   4.7583 -2.909241 10.07273 
1 1 1    4   11   24 o   89.674   4.9006   25.352   2.2662   30.240   5.5629   24.380   2.4814   94.277   8.7863   85.071   4.3434 9.206108 9.801182 
1 1 1    4   11   25 o  112.395   4.8706   40.550   2.8205   46.491   6.8672   39.344   3.0935  116.747   8.7586  108.043   4.2634 8.704620 9.741181 
1 1 1    4   11   26 o  198.064   4.8273  133.003   5.9237  133.004   10.676  133.002   7.1201  197.696   8.0415  198.432   5.3430 -0.7358856 9.654689 
1 1 1    4   11   27 o   38.114   8.8207   5.0805   2.4447   2.5889   5.2517   5.7697   2.7622   36.029   14.385   40.198   10.212 -4.169125 17.64133 
1 1 1    4   11   28 f   69.486   6.7901   15.817   2.0301   18.200   5.8621   15.492   2.1640   71.240   12.720   67.732   4.7574 3.507706 13.58015 
1 1 1    4   11   29 o  140.330   5.2233   66.583   4.9225   0.0000   0.0000   66.583   4.9225  ?   ?   140.330   5.2233      ?      ? 
1 1 1    4   11   30 o  130.864   5.1350   57.934   4.5129   0.0000   0.0000   57.934   4.5129  ?   ?   130.864   5.1350      ?      ? 
1 1 1    4   11   31 o  142.972   5.1840   69.064   4.4542   71.262   8.5104   68.235   5.2274  144.027   8.7986  141.916   5.4848 2.110641 10.36809 
1 1 1    4   11   32 o   28.086   8.1454   1.3395   2.3590  -2.9325   5.0871   2.5098   2.6626   27.090   12.406   29.081   10.558 -1.990877 16.29073 
1 1 1    4   11   33 o   39.424   7.0551   5.4090   1.7703   6.4218   3.1627   4.9469   2.1364   41.817   11.083   37.030   8.7325 4.786934 14.11014 
1 1 1    4   11   34 f   65.148   7.9255   17.207   2.1906   13.131   5.9256   17.852   2.3576   57.861   15.092   72.436   4.8464 -14.57507 15.85096 
1 1 1    4   12    0 o   85.425   4.1803   24.606   1.9686   25.339   4.1846   24.397   2.2308   85.893   7.3798   84.957   3.9292 -0.000000 0.000000 
1 1 1    4   12    1 o   82.392   3.3639   22.939   1.7765   22.382   2.9805   23.246   2.2124   81.602   5.4387   83.183   3.9604 -1.581032 6.727893 
1 1 1    4   12    2 o  363.354   4.3559  443.706   10.625  450.421   15.271  437.404   14.794  366.014   6.2125  360.694   6.1074 5.319885 8.711737 
1 1 1    4   12    3 o  164.021   3.1281   90.512   3.4279   89.176   5.0931   91.618   4.6349  162.908   4.6553  165.134   4.1793 -2.226089 6.256100 
1 1 1    4   12    4 o  196.792   3.2589  130.387   4.2921  126.561   6.2845  133.732   5.8759  194.076   4.8217  199.509   4.3855 -5.433624 6.517799 
1 1 1    4   12    5 o  239.302   4.4099  194.981   6.5213  186.093   11.679  199.008   7.8609  235.235   7.3928  243.368   4.8097 -8.132950 8.819712 
1 1 1    4   12    6 o  235.598   4.0768  184.484   5.3165  190.303   11.502  182.903   5.9954  237.863   7.2002  233.333   3.8261 4.530167 8.153662 
1 1 1    4   12    7 o  414.914   5.5594  573.760   13.224  590.325   27.195  568.630   15.133  418.548   9.6752  411.279   5.4790 7.268768 11.11882 
1 1 1    4   12    8 o   92.325   4.5029   28.538   2.2750   28.882   4.9757   28.447   2.5580   92.636   7.9980   92.013   4.1396 0.6224747 9.005761 
1 1 1    4   12    9 o  120.437   4.2506   48.847   2.9599   48.632   5.9638   48.918   3.4094  120.217   7.3869  120.657   4.2076 -0.4392014 8.501216 
1 1 1    4   12   10 o  333.819   4.8917  371.506   9.3086  381.771   19.296  368.392   10.627  336.595   8.5361  331.043   4.7800 5.551819 9.783324 
1 1 1    4   12   11 o  195.450   3.9938  126.198   4.2926  132.479   9.4093  124.547   4.8238  198.378   7.0627  192.523   3.7309 5.855515 7.987608 
1 1 1    4   12   12 o  241.956   4.2961  196.625   5.8033  197.492   12.323  196.378   6.5785  242.176   7.5766  241.735   4.0522 0.4413757 8.592210 
1 1 1    4   12   13 o  219.100   3.9663  149.696   4.9094  183.788   10.731  140.671   5.5211  233.622   6.8395  204.578   4.0186 29.04378 7.932675 
1 1 1    4   12   14 o  170.471   3.7890   93.549   3.6469  105.729   7.8372   90.183   4.1202  177.148   6.5876  163.793   3.7457 13.35562 7.578082 
1 1 1    4   12   15 o  259.563   4.6362  223.652   7.5796  236.430   13.437  217.688   9.1795  264.785   7.5562  254.341   5.3742 10.44328 9.272429 
1 1 1    4   12   16 o  174.699   6.5820  102.850   7.7222   0.0000   0.0000  102.850   7.7222  ?   ?   174.699   6.5820      ?      ? 
1 1 1    4   12   17 o  317.777   5.7709  340.365   12.316   0.0000   0.0000  340.365   12.316  ?   ?   317.777   5.7709      ?      ? 
1 1 1    4   12   18 o  297.457   4.8145  296.845   8.1026  302.183   16.928  295.258   9.2284  298.754   8.4374  296.160   4.6399 2.593842 9.629050 
1 1 1    4   12   19 o  103.170   4.5850   35.103   2.4426   37.257   5.8291   34.644   2.6901  104.869   8.2768  101.472   3.9476 3.397079 9.170044 
1 1 1    4   12   20 o  102.179   4.6445   33.722   2.8772   38.829   5.5623   31.857   3.3618  107.122   7.7319   97.236   5.1482 9.885468 9.289055 
1 1 1    4   12   21 o  153.606   4.2229   83.519   3.6249   72.522   7.3901   87.004   4.1596  146.405   7.5162  160.807   3.8518 -14.40164 8.445708 
1 1 1    4   12   22 o  168.908   4.2164   98.706   4.0033   92.043   8.2520  100.757   4.5781  164.813   7.4555  173.003   3.9404 -8.190262 8.432731 
1 1 1    4   12   23 o   40.298   6.8888   7.0791   1.7606   1.3532   4.0403   8.4213   1.9561   30.658   12.482   49.937   5.8329 -19.27908 13.77768 
1 1 1    4   12   24 o   63.250   6.6002   13.530   2.3594   14.553   4.7676   13.197   2.7152   64.074   11.502   62.426   6.4767 1.648731 13.20037 
1 1 1    4   12   25 o   40.897   8.3236   5.6822   2.2428   6.4093   4.2057   5.3933   2.6513   42.854   13.260   38.940   10.065 3.914539 16.64713 
1 1 1    4   12   26 o   42.249   9.8110   6.0207   3.2098   6.9567   4.8035   5.2656   4.3143   44.625   14.222   39.874   13.518 4.751122 19.62190 
1 1 1    4   12   27 o   53.056   9.6452   10.598   3.5658   6.7661   5.4565   13.454   4.7110   44.824   15.203   61.288   11.875 -16.46420 19.29044 
1 1 1    4   12   28 o  364.271   5.9637  450.371   13.565  462.142   24.235  445.000   16.370  366.556   9.8447  361.987   6.7337 4.568665 11.92733 
1 1 1    4   12   29 o   60.003   11.294   12.876   4.3840   0.0000   0.0000   12.876   4.3840  ?   ?    60.003   11.294      ?      ? 
1 1 1    4   12   30 o  182.555   5.6928  114.204   6.8892  113.794   10.611  114.502   9.0577  181.979   8.6828  183.131   7.3648 -1.151825 11.38560 
1 1 1    4   12   31 o   81.847   4.5239   23.611   2.2973   20.754   3.9798   25.039   2.8134   77.741   7.6229   85.954   4.8738 -8.213585 9.047818 
1 1 1    4   12   32 f  166.703   4.6493   88.724   4.2231  106.289   9.6314   84.543   4.6988  175.398   8.1766  158.007   4.4282 17.39175 9.298672 
1 1 1    4   12   33 o   86.476   6.3087   27.620   2.6385   23.919   6.4093   28.375   2.8952   81.552   11.703   91.400   4.7167 -9.847496 12.61737 
1 1 1    4   13    0 o  435.586   6.0746  633.116   16.655  654.851   29.361  622.804   20.224  440.871   9.9281  430.302   7.0026 -0.000000 0.000000 
1 1 1    4   13    1 o  413.676   5.9251  580.061   15.336  565.252   26.992  587.121   18.637  409.547   9.8138  417.804   6.6420 -8.256378 11.85019 
1 1 1    4   13    2 o  266.926   4.5184  238.212   7.4898  243.302   13.527  235.962   8.9943  268.892   7.4908  264.959   5.0547 3.933502 9.036743 
1 1 1    4   13    3 o  317.559   4.9498  337.202   9.8438  344.896   17.510  333.646   11.903  320.087   8.1455  315.030   5.6261 5.057312 9.899636 
1 1 1    4   13    4 o  402.750   5.7650  541.500   14.629  558.878   25.776  533.244   17.767  407.314   9.4232  398.185   6.6441 9.129364 11.52999 
1 1 1    4   13    5 o  466.204   6.4738  730.570   19.001  736.284   33.335  727.820   23.125  467.307   10.622  465.102   7.4035 2.205078 12.94755 
1 1 1    4   13    6 o  421.000   5.9949  594.182   15.890  604.538   27.941  589.231   19.318  423.493   9.8242  418.507   6.8733 4.986084 11.98987 
1 1 1    4   13    7 o  512.936   6.5789  882.848   19.417  895.174   39.563  878.938   22.286  514.754   11.445  511.118   6.4925 3.635895 13.15786 
1 1 1    4   13    8 o  161.564   4.1335   87.657   3.9660   88.112   7.6896   87.492   4.6293  161.784   7.0775  161.343   4.2724 0.4405060 8.267030 
1 1 1    4   13    9 f  281.378   4.7659  266.657   8.3176  265.922   14.965  266.986   10.005  280.975   7.9309  281.781   5.2872 -0.8053284 9.531742 
1 1 1    4   13   10 o  505.302   6.5179  855.127   18.986  872.440   38.637  849.615   21.800  508.110   11.323  502.493   6.4599 5.617096 13.03588 
1 1 1    4   13   11 o  304.952   4.7245  312.031   8.1613  315.099   16.997  311.112   9.3040  305.704   8.2789  304.199   4.5543 1.505798 9.448929 
1 1 1    4   13   12 o  131.021   4.1390   57.891   2.7819   57.640   6.5950   57.946   3.0682  130.738   7.5113  131.305   3.4795 -0.5660248 8.278067 
1 1 1    4   13   13 o  251.856   4.1371  195.051   5.9334  249.374   12.922  180.537   6.6792  272.001   7.0739  231.712   4.2923 40.28888 8.274286 
1 1 1    4   13   14 o  334.406   4.9040  370.396   9.4035  389.337   19.428  364.602   10.746  339.587   8.5191  329.225   4.8603 10.36172 9.808052 
1 1 1    4   13   15 o  218.880   4.3342  154.678   5.9686  180.790   10.822  143.264   7.1551  231.479   6.9617  206.282   5.1649 25.19669 8.668415 
1 1 1    4   13   16 o  229.933   7.0989  178.572   10.962   0.0000   0.0000  178.572   10.962  ?   ?   229.933   7.0989      ?      ? 
1 1 1    4   13   17 o  378.307   6.4535  482.956   16.396   0.0000   0.0000  482.956   16.396  ?   ?   378.307   6.4535      ?      ? 
1 1 1    4   13   18 o  166.514   4.2802   94.692   3.8832   91.553   8.4391   95.535   4.3737  164.514   7.6383  168.515   3.8647 -4.000717 8.560387 
1 1 1    4   13   19 o  139.329   4.3254   66.528   3.1805   63.862   7.1970   67.175   3.5455  137.349   7.8025  141.308   3.7361 -3.958511 8.650875 
1 1 1    4   13   20 o  349.821   5.7040  419.356   12.377  401.707   22.014  427.514   14.967  343.770   9.5353  355.873   6.2627 -12.10263 11.40806 
1 1 1    4   13   21 o  214.442   4.4348  157.841   5.3244  151.045   11.111  159.867   6.0663  211.002   7.8410  217.882   4.1458 -6.879486 8.869567 
1 1 1    4   13   22 o  123.519   3.8765   51.655   2.8338   51.138   5.4997   51.842   3.3065  122.948   6.6608  124.089   3.9678 -1.141060 7.752985 
1 1 1    4   13   23 f   37.392   7.6862   4.7134   1.6469   4.4760   4.2758   4.7547   1.7846   38.012   13.429   36.771   7.4811 1.240993 15.37242 
1 1 1    4   13   24 o   61.300   4.5509   12.726   1.6381   12.735   3.2245   12.722   1.9019   61.186   7.8474   61.415   4.6112 -0.2292900 9.101864 
1 1 1    4   13   25 o  258.839   4.8785  230.639   7.3077  221.583   14.540  233.700   8.4529  254.609   8.5033  263.068   4.7846 -8.458435 9.756949 
1 1 1    4   13   26 o  211.054   4.4271  145.037   5.2712  162.145   11.299  140.278   5.9595  218.182   7.7110  203.925   4.3516 14.25728 8.854164 
1 1 1    4   13   27 o  132.697   5.0225   59.404   4.1780   61.184   7.4211   58.579   5.0552  133.850   8.2558  131.543   5.7224 2.306808 10.04509 
1 1 1    4   13   28 o  104.293   5.2957   36.797   3.7091   0.0000   0.0000   36.797   3.7091  ?   ?   104.293   5.2957      ?      ? 
1 1 1    4   13   29 o   94.704   5.3727   30.390   3.4170   0.0000   0.0000   30.390   3.4170  ?   ?    94.704   5.3727      ?      ? 
1 1 1    4   13   30 o   55.170   8.4946   10.281   2.6680   12.349   5.6961   9.7002   3.0197   57.301   14.723   53.039   8.4776 4.262512 16.98927 
1 1 1    4   13   31 o  103.245   4.9745   35.132   3.1583   40.011   5.9364   33.205   3.7300  107.685   8.2087   98.806   5.6213 8.879005 9.948976 
1 1 1    4   13   32 o  135.190   4.8576   59.165   3.5168   68.992   8.1522   56.918   3.8982  140.816   8.6204  129.563   4.4802 11.25294 9.715118 
1 1 1    4   14    0 o  522.833   8.0594  919.938   28.283   0.0000   0.0000  919.938   28.283  522.833   8.0594  522.833   8.0594 -0.000000 0.000000 
1 1 1    4   14    1 o  428.414   6.0023  614.500   16.183  629.557   28.525  607.353   19.652  432.011   9.8318  424.817   6.8883 7.193817 12.00468 
1 1 1    4   14    2 o  227.766   5.1504  167.919   7.5343  255.018   11.885  109.406   9.7417  275.309   6.4284  180.223   8.0488 95.08618 10.30088 
1 1 1    4   14    3 o  602.672   9.1625  1229.37   37.077  1258.39   53.007  1201.58   51.882  609.636   12.947  595.709   12.969 13.92798 18.32502 
1 1 1    4   14    4 o  352.287   6.0274  418.746   14.235  409.066   20.606  427.583   19.688  348.344   8.8085  356.230   8.2298 -7.885834 12.05478 
1 1 1    4   14    5 o   90.104   4.7374   28.159   2.7124   24.554   4.4844   30.239   3.4061   85.380   7.8208   94.828   5.3484 -9.448059 9.474738 
1 1 1    4   14    6 o  152.051   4.5115   78.163   4.5103   75.889   7.0913   79.709   5.8450  150.152   7.0323  153.951   5.6534 -3.798050 9.022995 
1 1 1    4   14    7 o  429.115   7.0332  622.143   20.238  602.741   29.142  640.216   28.126  422.576   10.269  435.654   9.6133 -13.07800 14.06642 
1 1 1    4   14    8 o  292.519   4.8855  289.910   8.8245  283.401   15.922  292.796   10.602  289.980   8.1762  295.058   5.3502 -5.078094 9.771082 
1 1 1    4   14    9 o  249.488   4.5622  210.003   6.9993  208.513   12.772  210.643   8.3678  248.717   7.6462  250.259   4.9788 -1.542099 9.124353 
1 1 1    4   14   10 o  155.059   3.9995   80.412   3.2318   81.765   7.5480   80.109   3.5763  155.731   7.2171  154.386   3.4493 1.345184 7.998981 
1 1 1    4   14   11 o  123.485   4.0973   51.138   2.5842   51.634   6.1818   51.034   2.8447  123.745   7.4387  123.226   3.4375 0.5188751 8.194522 
1 1 1    4   14   12 o   42.730   7.9086   5.2148   1.8241   8.5518   4.5658   4.5811   1.9898   49.334   13.423   36.126   8.3662 13.20855 15.81711 
1 1 1    4   14   13 o   84.796   6.7988   24.248   3.8717   0.0000   0.0000   24.248   3.8717  ?   ?    84.796   6.7988      ?      ? 
1 1 1    4   14   14 o  208.557   4.0920  139.903   4.7401  158.726   10.431  135.004   5.3213  216.780   7.1649  200.333   3.9552 16.44693 8.184073 
1 1 1    4   14   15 f   51.643   5.8303   8.9907   2.0220   0.0000   0.0000   8.9907   2.0220  ?   ?    51.643   5.8303      ?      ? 
1 1 1    4   14   16 o  197.784   6.7807  132.136   9.0066   0.0000   0.0000  132.136   9.0066  ?   ?   197.784   6.7807      ?      ? 
1 1 1    4   14   17 o  144.845   4.1421   73.319   3.3117   66.216   6.9445   75.410   3.7678  139.960   7.3883  149.730   3.7470 -9.770218 8.284166 
1 1 1    4   14   18 o  271.517   4.6121  246.246   7.1006  254.154   14.838  243.896   8.0868  273.896   8.0665  269.138   4.4741 4.757935 9.224174 
1 1 1    4   14   19 o  175.115   4.6524  106.576   4.8683   96.925   9.0960  110.450   5.7633  169.147   8.0074  181.083   4.7392 -11.93542 9.304737 
1 1 1    4   14   20 o   61.631   6.9084   12.846   2.2591   13.773   4.9795   12.605   2.5349   62.196   12.357   61.066   6.1813 1.130512 13.81684 
1 1 1    4   14   21 f  126.054   3.8286   52.080   2.8281   56.828   5.7050   50.533   3.2564  129.602   6.5547  122.506   3.9582 7.096336 7.657126 
1 1 1    4   14   22 o  147.535   4.3832   74.489   3.5289   72.238   7.6530   75.097   3.9770  145.763   7.8179  149.307   3.9662 -3.544327 8.766461 
1 1 1    4   14   23 o  169.206   4.4491   99.640   4.1457   92.186   8.7695  101.786   4.7045  164.605   7.9331  173.809   4.0304 -9.203949 8.898210 
1 1 1    4   14   24 o  138.552   4.4875   65.209   3.3541   64.920   7.4330   65.284   3.7585  137.948   8.0234  139.156   4.0218 -1.207764 8.974903 
1 1 1    4   14   25 o   56.039   6.7139   10.439   1.9334   11.849   4.5164   10.122   2.1393   57.397   12.098   54.682   5.8256 2.715080 13.42788 
1 1 1    4   14   26 o  174.174   4.4418  103.843   4.3521  101.062   9.0546  104.679   4.9629  172.172   7.8309  176.176   4.1947 -4.003983 8.883622 
1 1 1    4   14   27 o   80.076   5.3093   18.870   2.3895   27.660   5.4287   16.757   2.6612   89.804   9.0013   70.348   5.6329 19.45528 10.61856 
1 1 1    4   14   28 o  111.720   7.5250   42.651   5.6458   0.0000   0.0000   42.651   5.6458  ?   ?   111.720   7.5250      ?      ? 
1 1 1    4   14   29 o  116.853   4.8973   44.358   3.4703   51.902   6.7206   41.614   4.0524  122.942   8.1398  110.764   5.4478 12.17809 9.794628 
1 1 1    4   14   30 o   67.910   6.4656   13.977   2.3773   19.646   5.6396   12.752   2.6216   74.678   11.245   61.143   6.3846 13.53408 12.93129 
1 1 1    4   14   31 o   59.982   8.3238   12.972   2.6117   13.262   5.9747   12.903   2.9039   58.691   15.078   61.273   7.0569 -2.582005 16.64770 
1 1 1    4   14   32 o   89.618   5.8631   27.728   2.5479   28.454   6.4606   27.594   2.7727   89.124   10.794   90.111   4.5817 -0.9868622 11.72623 
1 1 1    4   15    0 o  184.840   3.9925  112.516   4.4944  121.402   8.4708  109.035   5.3023  189.686   6.6683  179.994   4.3924 -0.000000 0.000000 
1 1 1    4   15    1 o  152.886   3.2113   78.385   3.2809   80.371   4.9161   76.790   4.4054  154.621   4.7344  151.151   4.3400 3.469513 6.422587 
1 1 1    4   15    2 o   64.823   4.0679   14.554   1.6564   12.892   2.8170   15.433   2.0479   61.888   6.7777   67.758   4.5004 -5.870358 8.135827 
1 1 1    4   15    3 o  190.849   4.0519  121.893   4.8141  124.203   8.6503  120.857   5.7943  192.089   6.7056  189.609   4.5504 2.479874 8.103785 
1 1 1    4   15    4 o  348.819   4.3242  409.691   10.124  400.889   14.468  418.134   14.170  345.130   6.2423  352.508   5.9856 -7.377533 8.648332 
1 1 1    4   15    5 o  250.979   3.6473  211.721   6.1446  216.610   8.8588  207.189   8.5301  253.766   5.1982  248.192   5.1177 5.573303 7.294621 
1 1 1    4   15    6 o  201.656   3.3884  136.551   4.5837  141.400   6.6777  132.232   6.3030  205.031   4.8497  198.281   4.7334 6.750168 6.776804 
1 1 1    4   15    7 o   80.422   4.8110   20.806   2.2030   23.686   4.6838   19.987   2.4964   83.762   8.3264   77.082   4.8224 6.679985 9.622057 
1 1 1    4   15    8 o  260.456   5.0443  228.231   8.8232   0.0000   0.0000  228.231   8.8232  ?   ?   260.456   5.0443      ?      ? 
1 1 1    4   15    9 f  202.999   3.7137  138.515   5.0628   0.0000   0.0000  138.515   5.0628  ?   ?   202.999   3.7137      ?      ? 
1 1 1    4   15   10 o  166.066   4.1241   92.725   4.5994   0.0000   0.0000   92.725   4.5994  ?   ?   166.066   4.1241      ?      ? 
1 1 1    4   15   11 o   57.797   4.5605   11.240   1.7702   0.0000   0.0000   11.240   1.7702  ?   ?    57.797   4.5605      ?      ? 
1 1 1    4   15   12 f   96.961   4.1725   31.632   2.7170   0.0000   0.0000   31.632   2.7170  ?   ?    96.961   4.1725      ?      ? 
1 1 1    4   15   13 o   56.369   4.6073   10.696   1.7441   0.0000   0.0000   10.696   1.7441  ?   ?    56.369   4.6073      ?      ? 
1 1 1    4   15   14 o  338.028   5.8404  385.313   13.258   0.0000   0.0000  385.313   13.258  ?   ?   338.028   5.8404      ?      ? 
1 1 1    4   15   15 o   92.413   4.4644   28.748   2.7707   0.0000   0.0000   28.748   2.7707  ?   ?    92.413   4.4644      ?      ? 
1 1 1    4   15   16 o  188.691   5.1411  120.711   6.4761  117.233   9.6195  123.595   8.7582  186.118   7.6961  191.263   6.8186 -5.144058 10.28214 
1 1 1    4   15   17 o  120.796   4.8683   51.297   3.4353   45.214   6.5902   53.567   4.0255  115.479   8.4978  126.112   4.7530 -10.63323 9.736665 
1 1 1    4   15   18 o   84.209   4.4894   24.548   2.0883   22.911   4.4115   25.021   2.3707   82.206   7.9907   86.212   4.0947 -4.006432 8.978760 
1 1 1    4   15   19 o  151.795   4.2958   76.364   3.9863   81.447   7.4727   74.342   4.7129  155.073   7.1754  148.516   4.7252 6.557251 8.591501 
1 1 1    4   15   20 f  177.152   4.5309  103.741   4.8373  111.858   9.3079  100.737   5.6619  181.495   7.6365  172.808   4.8787 8.686417 9.061873 
1 1 1    4   15   21 o   34.292   7.6876   3.2727   1.5702   5.3851   3.9406   2.8740   1.7120   39.826   12.902   28.758   8.3629 11.06812 15.37512 
1 1 1    4   15   22 o  195.032   4.3756  126.819   4.7186  132.164   10.234  125.377   5.3175  197.170   7.7287  192.893   4.1049 4.277206 8.751130 
1 1 1    4   15   23 o   82.581   5.0298   20.569   2.2532   27.845   5.3080   18.970   2.4886   90.224   8.7603   74.939   4.9448 15.28432 10.05951 
1 1 1    4   15   24 o  142.991   4.4850   69.476   3.5582   69.070   7.5882   69.590   4.0285  142.329   7.9388  143.654   4.1757 -1.325165 8.970037 
1 1 1    4   15   25 f   80.448   4.4708   22.250   2.2405   21.124   3.9440   22.786   2.7225   78.770   7.4556   82.127   4.9361 -3.357376 8.941566 
1 1 1    4   15   26 o   55.361   7.2356   10.041   2.0379   11.996   4.9183   9.6362   2.2392   57.428   13.049   53.295   6.2563 4.133408 14.47127 
1 1 1    4   15   27 o  127.407   7.5601   55.475   6.4687   0.0000   0.0000   55.475   6.4687  ?   ?   127.407   7.5601      ?      ? 
1 1 1    4   15   28 o   39.620   12.045   5.5843   3.4892   0.0000   0.0000   5.5843   3.4892  ?   ?    39.620   12.045      ?      ? 
1 1 1    4   15   29 o  104.163   5.1182   35.769   2.8422   39.514   6.5488   34.900   3.1548  106.792   9.1312  101.534   4.6267 5.257706 10.23649 
1 1 1    4   15   30 o   77.128   6.2417   21.188   2.8663   19.561   5.3776   21.833   3.3876   74.354   10.769   79.901   6.3132 -5.546616 12.48333 
1 1 1    4   15   31 o   31.652   8.0413   2.9851   1.8277   3.4798   4.2346   2.8718   2.0262   34.531   13.160   28.772   9.2442 5.758158 16.08267 
1 1 1    4   16    0 o  623.448   8.1389  1300.59   32.069  1350.47   56.129  1276.42   39.075  631.629   13.245  615.266   9.4617 -0.000000 0.000000 
1 1 1    4   16    1 o  140.795   6.4450   67.031   6.0889   70.082   8.6020   63.968   8.6200  144.030   8.8932  137.561   9.3308 6.468506 12.88999 
1 1 1    4   16    2 o  336.926   4.2291  382.102   9.5639  385.862   13.783  378.610   13.282  338.511   6.0627  335.340   5.8978 3.170929 8.458124 
1 1 1    4   16    3 o  255.982   3.6615  220.298   6.2891  224.643   9.1160  216.351   8.6878  258.381   5.2536  253.582   5.1015 4.798248 7.322923 
1 1 1    4   16    4 o   60.395   4.2609   12.351   1.6791   11.979   2.6955   12.587   2.1465   59.627   6.7314   61.163   5.2257 -1.535717 8.521723 
1 1 1    4   16    5 o  221.971   3.5183  165.860   5.2348  163.851   7.6164  167.658   7.2068  220.683   5.1391  223.259   4.8066 -2.576523 7.036635 
1 1 1    4   16    6 o  207.133   3.4249  144.387   4.7556  143.165   6.9205  145.481   6.5459  206.290   4.9953  207.976   4.6867 -1.685532 6.849709 
1 1 1    4   16    7 o  257.469   3.7469  223.129   6.4715  222.812   9.3735  223.417   8.9456  257.280   5.4250  257.658   5.1698 -0.3777771 7.493844 
1 1 1    4   16    8 o  134.615   5.1205   61.229   4.6085   60.471   6.8240   61.864   6.2488  133.814   7.5936  135.416   6.8712 -1.602356 10.24092 
1 1 1    4   16    9 o  219.917   4.0559  157.697   4.9414  172.490   10.822  153.800   5.5542  225.998   7.1305  213.836   3.8677 12.16252 8.111866 
1 1 1    4   16   10 o  123.681   4.1771   52.401   2.5841   50.338   6.2642   52.824   2.8367  122.021   7.6444  125.342   3.3700 -3.321320 8.354234 
1 1 1    4   16   11 o  204.061   4.0283  139.462   4.5687  141.951   9.7901  138.769   5.1656  205.002   7.1111  203.119   3.7869 1.883148 8.056544 
1 1 1    4   16   12 o  132.215   3.9337   59.076   2.8092   58.688   6.2207   59.176   3.1485  131.785   7.0288  132.645   3.5345 -0.8601074 7.867430 
1 1 1    4   16   13 o   31.401   7.2606   3.4652   1.5005   0.0000   0.0000   3.4652   1.5005  ?   ?    31.401   7.2606      ?      ? 
1 1 1    4   16   14 o  201.698   4.5849  136.980   6.2105   0.0000   0.0000  136.980   6.2105  ?   ?   201.698   4.5849      ?      ? 
1 1 1    4   16   15 o  145.009   4.2641   72.174   3.6269   68.427   7.0568   73.520   4.2281  142.230   7.3879  147.788   4.2600 -5.558182 8.528157 
1 1 1    4   16   16 o   62.368   6.0906   13.130   2.5510   0.0000   0.0000   13.130   2.5510  ?   ?    62.368   6.0906      ?      ? 
1 1 1    4   16   17 o  143.338   4.8993   69.280   4.7161   0.0000   0.0000   69.280   4.7161  ?   ?   143.338   4.8993      ?      ? 
1 1 1    4   16   18 o  187.826   4.7391  118.912   5.9778   0.0000   0.0000  118.912   5.9778  ?   ?   187.826   4.7391      ?      ? 
1 1 1    4   16   19 f   52.042   7.9202   9.2098   2.7681   0.0000   0.0000   9.2098   2.7681  ?   ?    52.042   7.9202      ?      ? 
1 1 1    4   16   20 o   79.361   5.0726   21.266   2.7035   0.0000   0.0000   21.266   2.7035  ?   ?    79.361   5.0726      ?      ? 
1 1 1    4   16   21 o  203.905   4.9192  140.350   6.7362   0.0000   0.0000  140.350   6.7362  ?   ?   203.905   4.9192      ?      ? 
1 1 1    4   16   22 o  177.185   4.8305  105.985   5.7479   0.0000   0.0000  105.985   5.7479  ?   ?   177.185   4.8305      ?      ? 
1 1 1    4   16   23 o  102.924   5.5695   40.238   3.0877   29.079   6.2488   43.843   3.5516   91.888   10.126  113.960   4.6406 -22.07197 11.13897 
1 1 1    4   16   24 f   41.369   7.7422   4.3889   1.7610   9.7148   4.3939   3.3697   1.9221   51.757   12.729   30.982   8.8165 20.77464 15.48444 
1 1 1    4   16   25 o   90.940   5.2731   28.060   2.7524   28.417   5.6150   27.947   3.1579   90.973   9.1905   90.906   5.1726 0.6781006E-01 10.54617 
1 1 1    4   16   26 o  120.556   4.4161   41.775   2.9049   63.476   6.9308   37.150   3.1995  136.268   7.5735  104.844   4.5441 31.42430 8.832119 
1 1 1    4   16   27 o   71.251   10.081   17.634   4.8237   0.0000   0.0000   17.634   4.8237  ?   ?    71.251   10.081      ?      ? 
1 1 1    4   16   28 o   97.757   5.7302   30.081   3.3519   39.332   6.7714   27.079   3.8577  106.418   9.4748   89.096   6.4472 17.32185 11.46030 
1 1 1    4   16   29 o   70.812   7.2463   20.019   2.8487   13.127   5.0671   23.204   3.4446   59.229   13.088   82.395   6.2251 -23.16567 14.49261 
1 1 1    4   16   30 o  120.657   5.0835   49.779   3.7559   51.535   6.9510   49.055   4.4636  121.465   8.5213  119.850   5.5456 1.614983 10.16695 
1 1 1    4   17    0 o  137.072   3.9387   62.742   3.2133   65.148   6.2098   61.863   3.7552  138.657   6.7045  135.488   4.1357 -0.000000 0.000000 
1 1 1    4   17    1 o  159.335   3.2687   84.483   3.4672   92.388   5.3447   78.738   4.5560  165.687   4.8033  152.984   4.4345 12.70338 6.537318 
1 1 1    4   17    2 f  214.976   3.4330  154.942   4.9436  163.874   7.3177  147.443   6.7049  220.644   4.9385  209.307   4.7700 11.33646 6.865927 
1 1 1    4   17    3 f  349.255   4.3579  411.657   10.209  399.383   14.658  423.222   14.228  344.153   6.3419  354.358   5.9787 -10.20480 8.715828 
1 1 1    4   17    4 o   96.274   3.4577   31.551   2.2026   28.842   3.3287   33.661   2.9378   92.532   5.3566  100.016   4.3738 -7.483887 6.915417 
1 1 1    4   17    5 o  165.033   3.3538   91.950   3.6856   89.591   5.5477   93.813   4.9310  163.103   5.0648  166.962   4.3976 -3.859421 6.707564 
1 1 1    4   17    6 o  204.209   3.4559  140.642   4.7311  135.532   6.8166  145.391   6.5716  200.604   5.0598  207.814   4.7087 -7.209900 6.911867 
1 1 1    4   17    7 o  111.868   4.7431   43.756   3.2081   45.962   3.8411   38.668   5.8335  116.833   4.8955  106.902   8.1255 9.930901 9.486267 
1 1 1    4   17    8 o   76.007   6.1351   19.821   3.0887   16.603   4.4639   22.777   4.2782   69.946   9.5030   82.069   7.7622 -12.12352 12.27026 
1 1 1    4   17    9 o  218.705   4.4165  160.956   5.9725  162.593   10.837  160.241   7.1577  219.292   7.3584  218.119   4.8864 1.172333 8.833045 
1 1 1    4   17   10 o  219.826   4.0964  157.624   4.9766  172.457   10.935  153.750   5.5889  225.877   7.2089  213.775   3.8930 12.10210 8.192875 
1 1 1    4   17   11 o  156.222   3.8058   76.600   3.1680   91.746   7.4654   73.274   3.4986  164.836   6.7439  147.608   3.5293 17.22714 7.611596 
1 1 1    4   17   12 o   81.593   4.4253   23.896   1.8053   20.366   4.2396   24.678   1.9952   77.529   8.1427   85.657   3.4684 -8.128380 8.850620 
1 1 1    4   17   13 o   47.694   4.8707   7.6624   1.5601   0.0000   0.0000   7.6624   1.5601  ?   ?    47.694   4.8707      ?      ? 
1 1 1    4   17   14 o   85.050   4.2293   24.351   2.4157   0.0000   0.0000   24.351   2.4157  ?   ?    85.050   4.2293      ?      ? 
1 1 1    4   17   15 o  236.446   4.3903  186.800   5.7724  192.906   12.398  185.110   6.5226  238.448   7.7420  234.443   4.1428 4.005051 8.780694 
1 1 1    4   17   16 o   93.105   5.2387   26.339   2.9496   36.624   5.9142   22.935   3.4030  103.822   8.4823   82.388   6.1504 21.43392 10.47746 
1 1 1    4   17   17 f  183.856   4.6390  116.114   5.2298  110.399   9.4738  118.619   6.2721  180.224   7.8274  187.488   4.9813 -7.264236 9.278024 
1 1 1    4   17   18 o  165.246   4.2258   92.152   3.8120   92.769   8.3424   91.990   4.2855  165.236   7.5179  165.257   3.8615 -0.2052307E-01 8.451588 
1 1 1    4   17   19 o  197.673   4.6470  133.841   5.5245  129.073   10.374  135.728   6.5268  194.786   7.9308  200.560   4.8458 -5.773422 9.294036 
1 1 1    4   17   20 o   51.354   6.8267   8.8528   1.6969   9.8105   4.3276   8.6788   1.8447   52.053   12.530   50.655   5.4226 1.398048 13.65332 
1 1 1    4   17   21 o   49.121   6.9218   7.0597   1.7032   10.806   4.4197   6.4064   1.8457   54.762   12.316   43.481   6.3208 11.28098 13.84356 
1 1 1    4   17   22 o  183.557   4.2651  109.144   4.3237  123.165   9.5687  105.547   4.8468  190.189   7.4916  176.925   4.0792 13.26376 8.530171 
1 1 1    4   17   23 o   87.526   5.1276   26.406   2.3501   25.517   5.3697   26.616   2.6138   86.237   9.2718   88.815   4.3822 -2.578262 10.25518 
1 1 1    4   17   24 o   57.731   6.7991   10.667   1.9480   13.303   4.8453   10.159   2.1276   60.709   12.306   54.754   5.7860 5.955013 13.59814 
1 1 1    4   17   25 o   48.746   7.4542   9.1188   1.9448   7.0339   4.4477   9.6116   2.1624   44.296   13.624   53.196   6.0530 -8.900166 14.90830 
1 1 1    4   17   26 o   72.978   6.0816   18.126   2.9806   0.0000   0.0000   18.126   2.9806  ?   ?    72.978   6.0816      ?      ? 
1 1 1    4   17   27 o  113.548   5.3722   43.781   4.0966   0.0000   0.0000   43.781   4.0966  ?   ?   113.548   5.3722      ?      ? 
1 1 1    4   17   28 o   93.766   8.8934   30.611   5.6002   0.0000   0.0000   30.611   5.6002  ?   ?    93.766   8.8934      ?      ? 
1 1 1    4   17   29 o   83.106   7.5949   23.937   4.2388   0.0000   0.0000   23.937   4.2388  ?   ?    83.106   7.5949      ?      ? 
1 1 1    4   18    0 o  336.235   5.9059  380.754   13.327   0.0000   0.0000  380.754   13.327  336.235   5.9059  336.235   5.9059 -0.000000 0.000000 
1 1 1    4   18    1 o  236.606   5.0092  186.869   7.4190  195.262   13.269  183.053   8.9483  240.180   8.2265  233.031   5.7179 7.148560 10.01842 
1 1 1    4   18    2 o   61.452   5.9058   12.642   2.1333   13.089   4.2284   12.490   2.4707   62.050   10.147   60.854   6.0457 1.195988 11.81160 
1 1 1    4   18    3 o  176.186   3.2943  104.749   3.8809  101.713   5.7153  107.347   5.2864  173.787   4.8970  178.585   4.4078 -4.797989 6.588616 
1 1 1    4   18    4 f  266.547   3.8027  240.035   6.7903  225.917   9.7428  253.369   9.4689  258.865   5.6042  274.229   5.1416 -15.36386 7.605465 
1 1 1    4   18    5 o   27.137   6.4126   2.2510   1.4844   0.4715   2.3031   3.5155   1.9414   22.546   9.3278   31.727   8.8023 -9.181345 12.82525 
1 1 1    4   18    6 o   54.064   4.6926   10.134   1.6494   8.5965   2.5580   11.228   2.1580   50.415   7.5552   57.713   5.5679 -7.298206 9.385220 
1 1 1    4   18    7 o  110.355   4.5088   39.501   3.0756   37.218   3.6424   45.173   5.7413  105.109   5.1600  115.601   7.3954 -10.49123 9.017609 
1 1 1    4   18    8 o  295.521   4.9919  293.839   9.3204  291.396   11.372  298.838   16.269  293.968   5.7601  297.074   8.1545 -3.106293 9.983726 
1 1 1    4   18    9 o   57.495   5.6020   10.487   1.9429   12.831   3.8322   9.6757   2.2541   61.454   9.2855   53.536   6.2696 7.918747 11.20394 
1 1 1    4   18   10 o  252.145   4.3276  208.756   6.1055  225.166   13.141  204.239   6.8949  257.954   7.5856  246.337   4.1678 11.61665 8.655190 
1 1 1    4   18   11 f   66.394   4.8933   12.618   1.4496   18.191   4.4263   11.948   1.5343   73.196   9.0045   59.591   3.8338 13.60441 9.786694 
1 1 1    4   18   12 o  118.564   3.8847   47.313   3.0931   0.0000   0.0000   47.313   3.0931  ?   ?   118.564   3.8847      ?      ? 
1 1 1    4   18   13 o   76.929   4.2349   19.934   2.1879   0.0000   0.0000   19.934   2.1879  ?   ?    76.929   4.2349      ?      ? 
1 1 1    4   18   14 o  251.898   4.4758  215.903   6.3139  211.924   13.258  217.070   7.1804  249.919   7.8991  253.877   4.2115 -3.957748 8.951649 
1 1 1    4   18   15 o   79.124   5.1528   21.881   1.9207   20.350   4.9577   22.152   2.0834   77.145   9.5694   81.104   3.8250 -3.958435 10.30551 
1 1 1    4   18   16 o   67.870   5.2236   14.768   1.6784   16.918   4.5347   14.427   1.8067   70.308   9.6041   65.432   4.1115 4.875992 10.44714 
1 1 1    4   18   17 o   65.971   6.0517   14.310   2.2509   15.841   4.8129   13.881   2.5465   67.885   10.557   64.057   5.9196 3.827690 12.10336 
1 1 1    4   18   18 o  137.579   4.6071   64.182   3.6848   64.196   7.3610   64.177   4.2565  137.249   7.9861  137.908   4.5959 -0.6588593 9.214118 
1 1 1    4   18   19 o  138.251   4.5130   63.206   3.6861   68.106   7.3179   61.540   4.2669  141.464   7.7028  135.037   4.7051 6.426895 9.026098 
1 1 1    4   18   20 o  163.408   4.3177   91.103   3.8383   89.441   8.3821   91.544   4.3176  162.013   7.7039  164.802   3.9011 -2.788574 8.635324 
1 1 1    4   18   21 o  125.246   4.5742   54.289   2.9828   51.522   6.8390   54.939   3.3147  122.819   8.2915  127.673   3.8659 -4.853340 9.148416 
1 1 1    4   18   22 o  145.120   4.4573   71.108   3.4650   72.020   7.7839   70.882   3.8695  145.249   7.9798  144.992   3.9739 0.2570648 8.914534 
1 1 1    4   18   23 o  109.655   4.5868   39.055   2.7005   43.953   6.2014   37.909   2.9998  113.329   8.1481  105.981   4.2148 7.348228 9.173645 
1 1 1    4   18   24 o  137.001   4.2849   64.303   3.3371   62.593   6.8389   64.837   3.8231  135.393   7.5214  138.609   4.1071 -3.215790 8.569724 
1 1 1    4   18   25 o   98.216   4.4410   32.641   2.9293   0.0000   0.0000   32.641   2.9293  ?   ?    98.216   4.4410      ?      ? 
1 1 1    4   18   26 o  108.028   5.2361   39.629   3.7987   0.0000   0.0000   39.629   3.7987  ?   ?   108.028   5.2361      ?      ? 
1 1 1    4   18   27 f  129.325   4.6618   55.242   3.2817   60.984   7.3529   53.814   3.6673  132.620   8.2557  126.030   4.3329 6.589645 9.323693 
1 1 1    4   18   28 o   87.096   5.5703   26.469   3.0213   26.088   5.3566   26.647   3.6589   86.063   9.2679   88.128   6.1823 -2.065536 11.14062 
1 1 1    4   19    0 f  166.677   4.2781   93.580   4.7816   0.0000   0.0000   93.580   4.7816  166.677   4.2781  166.677   4.2781 -0.000000 0.000000 
1 1 1    4   19    1 f  110.332   4.6459   42.733   3.0166   37.670   5.7228   44.681   3.5498  105.469   8.0797  115.195   4.5886 -9.726402 9.291790 
1 1 1    4   19    2 o  296.522   3.9804  296.284   7.9207  301.472   11.458  291.535   10.962  298.989   5.7064  294.054   5.5508 4.934967 7.960800 
1 1 1    4   19    3 o   33.812   6.3676   3.6634   1.4954   5.8995   2.4133   2.2698   1.9052   40.906   9.0267   26.718   8.9835 14.18733 12.73516 
1 1 1    4   19    4 f  122.015   3.2748   50.188   2.6538   49.792   4.0578   50.485   3.5081  121.566   4.9703  122.464   4.2655 -0.8977737 6.549685 
1 1 1    4   19    5 o  241.802   3.6520  196.887   5.9266  201.089   8.5669  193.031   8.2077  244.264   5.2224  239.339   5.1064 4.924850 7.304041 
1 1 1    4   19    6 f  245.497   3.6826  203.168   6.0675  201.488   8.7218  204.744   8.4462  244.495   5.3118  246.498   5.1021 -2.003204 7.365288 
1 1 1    4   19    7 f  159.172   4.2754   85.697   4.3088   86.100   5.2849   84.897   7.4413  159.866   4.9225  158.479   6.9917 1.386658 8.550778 
1 1 1    4   19    8 o  211.923   4.4283  150.903   5.9147  149.496   7.1972  153.829   10.381  210.610   5.0885  213.235   7.2489 -2.625320 8.856627 
1 1 1    4   19    9 o   77.792   3.8404   20.578   1.9664   19.562   3.0624   21.290   2.5650   76.105   5.9918   79.478   4.8057 -3.372643 7.680880 
1 1 1    4   19   10 o  261.406   4.7702  230.391   7.7799  233.697   13.897  228.881   9.3891  262.388   7.8866  260.424   5.3685 1.964142 9.540362 
1 1 1    4   19   11 o   73.764   4.0278   18.319   1.9953   0.0000   0.0000   18.319   1.9953  ?   ?    73.764   4.0278      ?      ? 
1 1 1    4   19   12 o   36.712   5.9666   4.5561   1.4711   0.0000   0.0000   4.5561   1.4711  ?   ?    36.712   5.9666      ?      ? 
1 1 1    4   19   13 o  143.073   4.0265   67.372   3.1420   72.335   6.9953   66.118   3.5167  146.020   7.1335  140.125   3.7371 5.895676 8.053081 
1 1 1    4   19   14 o  146.421   3.9994   76.236   3.4208   64.700   6.4904   80.673   4.0252  138.090   6.9986  154.753   3.8731 -16.66241 7.998884 
1 1 1    4   19   15 f  205.810   4.2557  145.869   4.8747  138.709   10.238  147.968   5.5433  202.042   7.5453  209.578   3.9385 -7.536270 8.511369 
1 1 1    4   19   16 o  226.146   4.4736  173.781   5.5678  172.551   12.004  174.118   6.2847  225.029   7.9433  227.263   4.1178 -2.234116 8.947227 
1 1 1    4   19   17 o  191.539   4.5016  121.737   5.3691  131.310   9.7638  117.587   6.4283  196.513   7.3983  186.566   5.1306 9.947220 9.003246 
1 1 1    4   19   18 o  117.521   5.5489   47.231   4.3561   41.693   6.1596   52.771   6.1612  110.504   8.3001  124.539   7.3667 -14.03497 11.09775 
1 1 1    4   19   19 o  116.844   4.6712   45.071   3.2067   48.997   6.4322   43.773   3.6992  119.844   7.9919  113.843   4.8385 6.001381 9.342461 
1 1 1    4   19   20 o  123.120   4.3948   50.529   2.8526   52.828   6.5964   50.000   3.1637  124.445   7.8928  121.794   3.8679 2.651169 8.789635 
1 1 1    4   19   21 o   85.530   5.1991   26.086   2.2383   23.158   5.2557   26.735   2.4738   82.038   9.5395   89.023   4.1379 -6.985161 10.39824 
1 1 1    4   19   22 o   41.042   7.6698   3.8987   1.5226   10.041   4.6062   3.1452   1.6133   52.296   13.134   29.789   7.9257 22.50736 15.33969 
1 1 1    4   19   23 o  117.725   4.6225   46.790   2.8377   47.785   6.6108   46.566   3.1418  117.986   8.3432  117.464   3.9828 0.5228271 9.245093 
1 1 1    4   19   24 o   43.710   7.5815   7.2463   1.8730   5.5014   4.4278   7.6266   2.0670   40.138   13.694   47.281   6.5098 -7.142464 15.16291 
1 1 1    4   19   25 o  131.542   4.8978   58.709   4.3267   0.0000   0.0000   58.709   4.3267  ?   ?   131.542   4.8978      ?      ? 
1 1 1    4   19   26 o  107.219   5.1886   39.118   3.7361   0.0000   0.0000   39.118   3.7361  ?   ?   107.219   5.1886      ?      ? 
1 1 1    4   19   27 o   68.723   6.0600   15.475   2.1274   18.248   5.2324   14.926   2.3286   71.297   10.928   66.148   5.2419 5.148895 12.12000 
1 1 1    4   20    0 o  166.034   6.9539   93.389   7.7229   0.0000   0.0000   93.389   7.7229  166.034   6.9539  166.034   6.9539 -0.000000 0.000000 
1 1 1    4   20    1 o  102.080   3.4182   34.094   2.2976   40.332   3.7237   30.259   2.9196  109.383   5.0692   94.777   4.5870 14.60569 6.836474 
1 1 1    4   20    2 o  188.522   3.3581  119.456   4.2387  123.480   6.2836  116.097   5.7417  191.408   4.8883  185.636   4.6056 5.772034 6.716195 
1 1 1    4   20    3 o  284.283   3.9291  272.616   7.4924  275.135   10.886  270.349   10.328  285.499   5.6775  283.067   5.4329 2.432007 7.858202 
1 1 1    4   20    4 f  251.338   3.7161  213.018   6.2635  214.955   9.1227  211.292   8.6149  252.389   5.3822  250.287   5.1253 2.102325 7.432130 
1 1 1    4   20    5 o  138.803   3.2989   64.783   3.0490   66.132   4.6448   63.762   4.0416  140.038   4.9389  137.569   4.3746 2.469101 6.597744 
1 1 1    4   20    6 o  118.738   3.5169   47.777   2.7868   44.963   4.1033   50.186   3.7967  115.444   5.2926  122.032   4.6328 -6.587410 7.033844 
1 1 1    4   20    7 o   96.932   4.4547   31.181   2.7741   29.868   3.4205   33.705   4.7417   94.086   5.4134   99.779   7.0762 -5.692345 8.909434 
1 1 1    4   20    8 o  170.101   3.4083   97.577   3.8891   97.125   5.6282   97.990   5.3803  169.706   4.9383  170.496   4.6989 -0.7892761 6.816660 
1 1 1    4   20    9 o  216.036   3.6019  157.681   5.2197  153.282   7.4976  161.818   7.2712  213.078   5.2395  218.995   4.9440 -5.917450 7.203848 
1 1 1    4   20   10 o  226.661   5.0618  174.560   7.6917  168.824   11.090  179.878   10.677  222.985   7.4054  230.337   6.9026 -7.351593 10.12355 
1 1 1    4   20   11 o   22.649   6.3969   1.7830   1.0158   0.0000   0.0000   1.7830   1.0158  ?   ?    22.649   6.3969      ?      ? 
1 1 1    4   20   12 o  201.364   4.3862  135.826   5.2436  140.401   10.231  134.196   6.1066  203.260   7.4950  199.468   4.5587 3.791977 8.772487 
1 1 1    4   20   13 o  162.544   4.2598   92.009   3.6720   85.129   8.1711   93.751   4.1105  158.233   7.6893  166.854   3.6683 -8.620605 8.519504 
1 1 1    4   20   14 o   71.460   4.8583   18.211   1.7811   16.006   4.0753   18.732   1.9802   68.376   8.8750   74.545   3.9555 -6.168823 9.716565 
1 1 1    4   20   15 f  175.261   4.2643  109.326   4.0853   94.755   8.5752  113.604   4.6464  166.882   7.6514  183.640   3.7675 -16.75836 8.528700 
1 1 1    4   20   16 o  293.106   4.9227  296.834   8.1126  282.829   16.790  301.100   9.2661  287.549   8.6943  298.663   4.6198 -11.11414 9.845473 
1 1 1    4   20   17 o  150.264   4.6271   77.125   3.5510   75.848   8.4205   77.401   3.9163  148.982   8.4161  151.545   3.8481 -2.562332 9.254107 
1 1 1    4   20   18 o   68.963   6.8509   16.161   3.1534   18.771   4.7439   14.096   4.2209   73.914   9.5568   64.012   9.8188 9.902519 13.70182 
1 1 1    4   20   19 o   72.843   5.3126   15.939   1.8727   21.385   5.0994   15.091   2.0133   78.828   9.6326   66.858   4.4840 11.97013 10.62512 
1 1 1    4   20   20 o  110.675   4.8791   43.604   2.7236   38.865   6.3863   44.658   3.0111  106.294   8.9464  115.057   3.8969 -8.763321 9.758266 
1 1 1    4   20   21 o   36.425   7.2611   4.9068   1.5022   2.5849   4.3422   5.2224   1.6011   33.627   13.189   39.223   6.0782 -5.596386 14.52218 
1 1 1    4   20   22 o   77.505   5.2379   19.473   2.0351   22.365   5.1173   18.930   2.2181   80.211   9.4998   74.798   4.4157 5.412781 10.47590 
1 1 1    4   20   23 o   83.696   5.3368   23.490   2.2255   24.922   5.5301   23.213   2.4310   84.563   9.7378   82.830   4.3703 1.733093 10.67354 
1 1 1    4   20   24 o  119.229   4.9458   48.274   3.9601   0.0000   0.0000   48.274   3.9601  ?   ?   119.229   4.9458      ?      ? 
1 1 1    4   20   25 o   63.991   5.9256   14.010   2.5465   0.0000   0.0000   14.010   2.5465  ?   ?    63.991   5.9256      ?      ? 
1 1 1    4   21    0 o   83.727   9.1788   24.557   5.0033   0.0000   0.0000   24.557   5.0033   83.727   9.1788   83.727   9.1788 -0.000000 0.000000 
1 1 1    4   21    1 o  198.378   3.3947  132.288   4.5087  138.207   6.6955  127.377   6.0987  202.401   4.9258  194.355   4.6725 8.045975 6.789407 
1 1 1    4   21    2 o  236.338   3.6109  188.203   5.7225  194.003   8.3705  183.113   7.8411  239.729   5.1992  232.947   5.0122 6.781967 7.221770 
1 1 1    4   21    3 o  145.543   3.3623   71.359   3.2578   72.140   4.9564   70.766   4.3228  146.202   5.0480  144.885   4.4427 1.316574 6.724542 
1 1 1    4   21    4 f  289.960   3.9959  284.204   7.7740  282.647   11.223  285.640   10.779  289.154   5.7792  290.767   5.5200 -1.612793 7.991890 
1 1 1    4   21    5 o   68.064   4.2078   15.708   1.9147   15.205   2.8192   16.139   2.6086   67.024   6.2633   69.105   5.6210 -2.081085 8.415693 
1 1 1    4   21    6 o  284.096   3.9856  273.026   7.5970  265.963   10.889  279.723   10.604  280.465   5.7813  287.727   5.4878 -7.261841 7.971161 
1 1 1    4   21    7 o  116.357   4.6110   44.585   3.3856   42.278   4.0872   49.630   6.0436  111.855   5.4410  120.859   7.4460 -9.003967 9.222095 
1 1 1    4   21    8 o  125.461   3.4308   53.310   2.8802   49.888   4.1610   56.458   3.9908  121.550   5.0975  129.373   4.5933 -7.823586 6.861698 
1 1 1    4   21    9 o   95.805   5.1392   31.890   3.2004   27.776   5.0112   34.725   4.1591   90.310   8.2626  101.300   6.1137 -10.98933 10.27850 
1 1 1    4   21   10 o  124.632   4.6916   52.896   3.9056   49.891   5.7255   55.510   5.3412  121.234   7.0323  128.030   6.2120 -6.796417 9.383102 
1 1 1    4   21   11 o   99.665   5.2725   35.137   3.3646   28.489   5.3214   39.565   4.3430   91.260   8.6827  108.069   5.9840 -16.80932 10.54498 
1 1 1    4   21   12 o  207.360   4.1155  135.309   4.6999  163.793   10.607  128.351   5.2425  219.567   7.1936  195.154   4.0001 24.41376 8.230968 
1 1 1    4   21   13 o  207.803   4.1762  137.891   4.7821  161.089   10.700  132.101   5.3457  217.642   7.3209  197.964   4.0209 19.67807 8.352448 
1 1 1    4   21   14 o  122.037   4.2527   46.780   2.6461   56.318   6.6027   44.955   2.8882  128.568   7.6471  115.507   3.7232 13.06122 8.505370 
1 1 1    4   21   15 o  139.054   4.2927   65.874   3.1353   64.958   7.1804   66.089   3.4850  138.056   7.7446  140.052   3.7053 -1.996292 8.585342 
1 1 1    4   21   16 o   86.291   4.4374   24.232   2.0300   26.958   4.7295   23.616   2.2476   88.889   7.9228   83.693   3.9989 5.196243 8.874763 
1 1 1    4   21   17 o   29.249   7.3961   2.3793   1.3652   2.3894   3.9534   2.3780   1.4547   32.306   12.609   26.192   7.7352 6.113880 14.79223 
1 1 1    4   21   18 o   62.449   7.9022   14.054   3.1755   12.239   4.8042   15.462   4.2317   57.938   12.698   66.960   9.4103 -9.021767 15.80445 
1 1 1    4   21   19 o   79.500   5.2885   21.866   2.0545   21.140   5.1154   22.006   2.2434   78.250   9.7344   80.749   4.1369 -2.499329 10.57695 
1 1 1    4   21   20 o  118.681   4.7016   49.418   2.8622   46.010   6.6431   50.195   3.1718  115.447   8.5682  121.915   3.8739 -6.467949 9.403288 
1 1 1    4   21   21 o   68.619   7.2912   21.535   2.1193   10.580   5.0624   23.863   2.3337   53.210   13.984   84.028   4.1355 -30.81759 14.58231 
1 1 1    4   21   22 o   47.222   7.0389   6.7312   1.6604   10.064   4.3482   6.1622   1.7965   51.979   12.590   42.465   6.2995 9.513832 14.07777 
1 1 1    4   21   23 o   45.816   7.2259   8.1579   1.6997   6.3435   4.2285   8.5075   1.8562   41.678   13.351   49.955   5.5330 -8.276619 14.45170 
1 1 1    4   21   24 o   36.440   8.1625   4.7996   1.9479   0.0000   0.0000   4.7996   1.9479  ?   ?    36.440   8.1625      ?      ? 
1 1 1    4   22    0 o  151.615   7.0461   78.082   7.1391   0.0000   0.0000   78.082   7.1391  151.615   7.0461  151.615   7.0461 -0.000000 0.000000 
1 1 1    4   22    1 o  168.935   3.3629   95.374   3.7852  103.275   5.8065   89.536   4.9915  174.930   4.9426  162.941   4.5615 11.98979 6.725852 
1 1 1    4   22    2 o  220.278   3.5807  163.895   5.2800  162.585   7.7683  165.021   7.1984  219.410   5.2720  221.146   4.8469 -1.736206 7.161469 
1 1 1    4   22    3 o   73.037   3.8502   17.884   1.8595   18.799   2.9261   17.265   2.4082   74.557   5.8441   71.516   5.0141 3.040237 7.700311 
1 1 1    4   22    4 o  153.244   3.4084   79.442   3.4830   77.525   5.2107   80.989   4.6829  151.520   5.1208  154.967   4.4997 -3.447083 6.816859 
1 1 1    4   22    5 o   60.146   4.9015   12.750   1.8899   10.382   2.9868   14.331   2.4407   55.195   8.0578   65.098   5.5829 -9.902691 9.802916 
1 1 1    4   22    6 o  168.816   4.2755   94.383   4.6018   89.946   5.6196  103.413   8.0176  163.141   5.1292  174.492   6.8419 -11.35095 8.551000 
1 1 1    4   22    7 o  224.523   4.6596  172.339   6.6324  175.040   8.1715  167.125   11.354  227.522   5.3479  221.523   7.6320 5.999420 9.319184 
1 1 1    4   22    8 o  124.382   4.6611   52.194   3.8677   54.736   5.8703   50.244   5.1413  126.989   6.8834  121.775   6.2868 5.214310 9.322282 
1 1 1    4   22    9 o  182.592   4.9179  113.496   5.9957  110.134   8.8948  116.296   8.1169  179.988   7.3587  185.197   6.5262 -5.209412 9.835764 
1 1 1    4   22   10 o  127.789   4.1046   55.312   3.4451   55.397   4.4353   55.183   5.4702  128.024   5.1587  127.555   6.3857 0.4687805 8.209110 
1 1 1    4   22   11 o  174.522   3.5500  102.855   4.1488  103.741   6.1150  102.099   5.6475  175.179   5.1978  173.865   4.8367 1.313980 7.100085 
1 1 1    4   22   12 f  122.658   4.2771   50.731   2.3052   51.310   6.6020   50.651   2.4601  122.635   8.0162  122.681   2.9859 -0.4639435E-01 8.554251 
1 1 1    4   22   13 o  128.885   4.1708   51.678   2.7777   63.737   6.8503   49.305   3.0387  136.810   7.4559  120.961   3.7407 15.84933 8.341696 
1 1 1    4   22   14 o  146.939   4.3720   75.321   3.5853   69.438   7.4351   77.103   4.0925  142.671   7.7599  151.208   4.0302 -8.536301 8.744064 
1 1 1    4   22   15 o   46.064   6.5825   9.0492   1.4557   4.9973   3.6465   9.8174   1.5878   38.202   12.414   53.926   4.3842 -15.72448 13.16506 
1 1 1    4   22   16 o  116.755   4.4503   49.602   2.7547   41.002   5.9363   51.962   3.1098  109.383   8.0811  124.126   3.7306 -14.74272 8.900612 
1 1 1    4   22   17 o  100.379   4.9041   35.842   2.7658   31.485   5.6008   37.247   3.1807   95.755   8.7095  105.003   4.5105 -9.247482 9.808144 
1 1 1    4   22   18 o   91.266   6.1459   28.821   3.7532   28.328   5.5193   29.244   5.1188   90.419   9.0894   92.113   8.2748 -1.693924 12.29184 
1 1 1    4   22   19 o  170.917   4.8789   98.271   5.0290  103.558   9.6005   96.271   5.9038  173.383   8.2451  168.452   5.2188 4.931503 9.757885 
1 1 1    4   22   20 o  141.464   4.4782   65.665   3.3422   72.890   7.8197   64.051   3.6968  145.299   8.0138  137.629   3.9997 7.669968 8.956453 
1 1 1    4   22   21 o   93.653   5.1765   30.583   2.3709   29.660   5.8862   30.761   2.5903   91.972   9.5298   95.334   4.0458 -3.361504 10.35303 
1 1 1    4   22   22 o  123.642   4.4557   49.096   2.9803   58.420   6.8482   46.917   3.3102  129.660   7.8647  117.624   4.1905 12.03564 8.911416 
1 1 1    4   23    0 o  105.289   8.3421   38.213   5.8135   0.0000   0.0000   38.213   5.8135  105.289   8.3421  105.289   8.3421 -0.000000 0.000000 
1 1 1    4   23    1 o  167.099   4.3309   94.904   4.3511   93.832   8.2283   95.319   5.1266  166.116   7.3758  168.081   4.5416 -1.965210 8.661886 
1 1 1    4   23    2 o   82.314   3.7922   22.674   2.0744   24.461   3.2183   21.404   2.7132   85.031   5.6358   79.598   5.0757 5.433922 7.584477 
1 1 1    4   23    3 o   47.096   5.2305   7.4957   1.6415   7.9386   2.5091   7.1643   2.1704   48.275   7.7392   45.917   7.0384 2.358192 10.46105 
1 1 1    4   23    4 o  145.502   3.4792   72.024   3.3597   67.752   5.0691   75.370   4.4867  141.551   5.3325  149.452   4.4702 -7.900925 6.958310 
1 1 1    4   23    5 o  190.295   3.5469  122.586   4.5179  119.261   6.6111  125.499   6.1883  187.814   5.2415  192.775   4.7800 -4.960205 7.093748 
1 1 1    4   23    6 o   75.975   5.5144   19.874   2.7285   20.548   3.4944   18.822   4.3672   77.793   6.6887   74.158   8.7690 3.634560 11.02877 
1 1 1    4   23    7 o  161.964   7.1923   89.222   7.8231   89.222   7.8231   0.0000   0.0000  161.964   7.1923  ?   ?       ?      ? 
1 1 1    4   23    8 f   98.717   4.8722   32.450   3.1882   37.249   5.0264   29.220   4.1240  104.657   7.1515   92.778   6.6188 11.87936 9.744398 
1 1 1    4   23    9 o  219.754   4.3729  162.561   6.2610  159.039   7.9060  168.486   10.254  216.825   5.4294  222.683   6.8564 -5.857697 8.745805 
1 1 1    4   23   10 o   67.417   4.7593   15.541   2.1185   14.856   3.2708   16.036   2.7806   66.050   7.3736   68.784   6.0194 -2.733963 9.518628 
1 1 1    4   23   11 f  154.552   3.5798   80.690   3.7078   81.764   5.4374   79.757   5.0692  155.482   5.2074  153.622   4.9135 1.858963 7.159531 
1 1 1    4   23   12 o   76.853   4.4477   19.730   2.2768   23.008   3.4910   17.303   3.0036   82.315   6.3150   71.391   6.2647 10.92448 8.895310 
1 1 1    4   23   13 o  188.471   3.9672  106.850   3.6428  141.330   9.8190  101.347   3.9227  203.520   7.1840  173.422   3.3681 30.09790 7.934397 
1 1 1    4   23   14 f  192.276   4.4949  125.946   4.5640  125.125   10.392  126.142   5.0802  191.173   8.0940  193.378   3.9118 -2.204590 8.989702 
1 1 1    4   23   15 o  105.444   5.3667   41.441   2.5793   33.500   6.6443   42.850   2.7988   98.188   10.076  112.701   3.6979 -14.51259 10.73344 
1 1 1    4   23   16 o  165.993   4.4488   95.180   3.9068   91.863   8.8015   95.994   4.3599  163.387   8.0213  168.598   3.8506 -5.210678 8.897651 
1 1 1    4   23   17 o   93.314   4.9172   27.403   2.5177   34.134   5.7350   25.796   2.8022   99.376   8.5934   87.252   4.7822 12.12330 9.834398 
1 1 1    4   23   18 f  131.338   4.5060   58.870   3.0853   59.130   7.1515   58.811   3.4200  130.773   8.1430  131.903   3.8608 -1.129364 9.011902 
1 1 1    4   23   19 o   33.581   8.1230   3.8973   2.1304   2.2545   4.1605   4.4810   2.4802   31.978   12.791   35.184   10.016 -3.206209 16.24594 
1 1 1    4   23   20 o   53.839   6.8075   10.412   1.6756   10.396   4.4254   10.414   1.8104   52.356   12.713   55.322   4.8728 -2.966152 13.61508 
1 1 1    4   24    0 o   27.152   14.080   3.7082   3.3215   0.0000   0.0000   3.7082   3.3215   27.152   14.080   27.152   14.080 -0.000000 0.000000 
1 1 1    4   24    1 o  127.593   4.1673   55.366   3.2042   54.655   6.0343   55.645   3.7814  126.771   7.0879  128.416   4.3847 -1.645287 8.334505 
1 1 1    4   24    2 o   75.724   4.0275   19.322   2.0343   20.179   3.0874   18.664   2.7045   77.172   5.9571   74.276   5.4217 2.895630 8.054950 
1 1 1    4   24    3 o  122.975   3.4683   51.188   2.8486   50.153   4.2328   52.045   3.8513  121.793   5.1751  124.157   4.6189 -2.363434 6.936559 
1 1 1    4   24    4 o   70.898   4.5547   17.066   2.1556   17.011   3.2268   17.111   2.8967   70.751   6.7912   71.044   6.0713 -0.2929688 9.109400 
1 1 1    4   24    5 o  159.138   4.3427   86.455   4.2145   84.499   7.7606   87.273   5.0191  157.517   7.3363  160.758   4.6490 -3.240906 8.685309 
1 1 1    4   24    6 o  106.022   8.3708   38.455   5.9602   38.455   5.9602   0.0000   0.0000  106.022   8.3708  ?   ?       ?      ? 
1 1 1    4   24    7 f   86.963   5.1018   25.816   2.9642   25.131   4.3866   26.392   4.0213   85.830   7.6103   88.097   6.7969 -2.266563 10.20360 
1 1 1    4   24    8 o   34.767   7.4722   4.2305   1.8970   4.3626   2.5731   4.0732   2.8076   35.146   10.262   34.389   10.864 0.7573891 14.94435 
1 1 1    4   24    9 o   47.246   5.7474   7.3709   1.6964   9.0839   2.9871   6.5555   2.0610   50.641   9.1187   43.850   6.9986 6.790371 11.49479 
1 1 1    4   24   10 o   87.642   3.9857   25.897   2.3185   26.998   3.5934   25.112   3.0347   89.171   6.0005   86.113   5.2476 3.058578 7.971439 
1 1 1    4   24   11 o   58.573   5.5247   12.817   1.9393   8.4535   3.0237   15.866   2.5276   48.718   9.5832   68.428   5.5002 -19.71000 11.04942 
1 1 1    4   24   12 f  133.991   3.7082   61.002   3.3271   59.172   4.8496   62.630   4.5732  132.029   5.4694  135.952   5.0089 -3.922226 7.416409 
1 1 1    4   24   13 o   55.764   4.1354   9.8008   1.2409   11.926   2.8909   9.3207   1.3739   58.995   7.2967   52.532   3.8943 6.462395 8.270835 
1 1 1    4   24   14 o  135.230   4.3459   62.518   2.7312   61.992   7.2756   62.605   2.9467  134.189   8.0735  136.270   3.2199 -2.081482 8.691860 
1 1 1    4   24   15 f   35.242   7.0844   4.4192   1.3635   3.1556   4.0628   4.5797   1.4475   33.827   12.891   36.657   5.8799 -2.830181 14.16872 
1 1 1    4   24   16 o   70.295   5.2955   14.764   1.7567   20.479   4.9545   13.943   1.8788   76.438   9.6515   64.152   4.3609 12.28583 10.59101 
1 1 1    4   24   17 o  175.135   4.5804  104.007   4.7328  107.833   9.3105  102.674   5.4958  176.403   7.8592  173.868   4.7067 2.534454 9.160793 
1 1 1    4   24   18 o   74.217   5.5907   20.361   2.0235   17.353   4.8525   20.994   2.2263   69.765   10.357   78.669   4.2139 -8.903404 11.18141 
1 1 1    4   25    0 o  170.368   7.4944   98.883   8.5369   0.0000   0.0000   98.883   8.5369  170.368   7.4944  170.368   7.4944 -0.000000 0.000000 
1 1 1    4   25    1 o  109.928   6.1536   43.705   4.2626   57.725   5.8554   27.899   6.2174  130.198   6.6967   89.659   10.326 40.53942 12.30726 
1 1 1    4   25    2 o   28.436   7.0152   2.3505   1.5797   3.2805   2.7227   1.8785   1.9396   31.676   10.739   25.197   9.0294 6.479109 14.03047 
1 1 1    4   25    3 o   83.682   4.2243   23.501   2.2867   24.783   3.8259   22.789   2.8521   85.322   6.6770   82.041   5.1766 3.280777 8.448645 
1 1 1    4   25    4 o  133.808   4.3162   61.030   3.5945   60.164   6.4005   61.428   4.3443  132.828   7.1752  134.787   4.7993 -1.958572 8.632316 
1 1 1    4   25    5 o   54.535   6.7338   10.806   2.2924   9.0006   3.6910   11.940   2.9249   49.912   11.277   59.158   7.3621 -9.245979 13.46766 
1 1 1    4   25    6 o   19.596   9.2814  -3.7146   3.2562  -3.7146   3.2562   0.0000   0.0000   19.596   9.2814  ?   ?       ?      ? 
1 1 1    4   25    7 o  129.402   4.0728   56.687   3.4772   55.863   4.5004   57.907   5.4772  128.372   5.2202  130.432   6.2529 -2.060242 8.145534 
1 1 1    4   25    8 o  140.976   3.5098   67.368   3.2977   67.406   4.9789   67.339   4.4017  140.930   5.2606  141.023   4.6476 -0.9371948E-01 7.019585 
1 1 1    4   25    9 o   82.356   4.3342   23.519   2.3258   21.166   3.6588   25.114   3.0128   78.676   6.9247   86.036   5.2144 -7.359657 8.668424 
1 1 1    4   25   10 o   24.354   6.9627   0.6147   1.6700   2.2144   2.9981  -0.1050   2.0109   29.120   11.080   19.588   8.4357 9.532564 13.92541 
1 1 1    4   25   11 o   88.841   3.9846   26.295   2.3517   31.033   3.6638   22.975   3.0668   95.490   5.7132   82.192   5.5560 13.29839 7.969299 
1 1 1    4   25   12 o   88.415   4.0864   26.638   2.4210   26.671   3.5440   26.609   3.3151   88.424   5.9680   88.406   5.5836 0.1781464E-01 8.172733 
1 1 1    4   25   13 o   58.547   7.3954   14.839   2.5197   6.4117   4.2860   19.290   3.1149   41.977   13.440   75.117   6.1746 -33.14083 14.79081 
1 1 1    4   25   14 o  126.803   3.3651   54.142   2.3240   55.440   5.1189   53.805   2.6083  127.327   5.9864  126.279   3.0757 1.048622 6.730249 
1 1 1    4   25   15 o   62.285   5.4121   11.894   1.5448   15.772   4.4609   11.366   1.6467   66.685   9.9609   57.885   4.2360 8.799282 10.82422 
1 1 1    4   26    0 o  204.680   7.8693  142.931   10.781   0.0000   0.0000  142.931   10.781  204.680   7.8693  204.680   7.8693 -0.000000 0.000000 
1 1 1    4   26    1 o   93.802   7.9584   31.033   3.9091   69.087   6.3181   7.4304   4.9758  142.268   6.6129   45.335   14.478 96.93255 15.91674 
1 1 1    4   26    2 o  145.949   4.2345   71.708   3.7583   74.383   7.0546   70.648   4.4410  147.421   7.1256  144.477   4.5771 2.944107 8.469034 
1 1 1    4   26    3 o  187.666   4.8727  120.106   6.0940  122.924   9.2512  117.946   8.0997  189.414   7.2727  185.919   6.4871 3.495834 9.745488 
1 1 1    4   26    4 o   88.433   5.4661   26.934   3.1263   26.675   5.1489   27.085   3.9346   87.814   8.7308   89.052   6.5792 -1.237854 10.93220 
1 1 1    4   26    5 o   31.530   8.2499   2.9170   2.2390   2.4564   3.9038   3.1429   2.7332   31.967   12.514   31.093   10.753 0.8736629 16.49987 
1 1 1    4   26    6 o   51.816   8.3122   9.2816   2.8925   9.2816   2.8925   0.0000   0.0000   51.816   8.3122  ?   ?       ?      ? 
1 1 1    4   26    7 o  109.240   3.7577   40.284   2.7214   42.345   4.2425   38.843   3.5474  111.505   5.6655  106.976   4.9378 4.528992 7.515313 
1 1 1    4   26    8 o   95.011   3.8658   30.900   2.4351   29.569   3.7071   31.910   3.2295   93.087   5.9300   96.934   4.9610 -3.847252 7.731500 
1 1 1    4   26    9 o  138.045   3.5843   64.574   3.3114   67.165   4.9287   62.442   4.4706  140.509   5.2232  135.581   4.9100 4.928146 7.168664 
1 1 1    4   26   10 o   93.381   3.8696   29.738   2.3958   29.662   3.6898   29.794   3.1501   93.164   5.8974   93.598   5.0114 -0.4345627 7.739139 
1 1 1    4   26   11 f   76.873   4.3389   20.316   2.2317   19.345   3.2475   21.185   3.0719   75.046   6.4437   78.699   5.8123 -3.652992 8.677769 
1 1 1    4   26   12 o   54.216   5.7041   10.508   1.9823   8.2569   2.8228   12.699   2.7845   47.749   9.1358   60.683   6.8327 -12.93381 11.40824 
1 1 1    4   27    0 o   29.019   15.110   4.3855   3.8368   0.0000   0.0000   4.3855   3.8368   29.019   15.110   29.019   15.110 -0.000000 0.000000 
1 1 1    4   27    1 o   52.518   13.214   10.445   4.6567   10.445   4.6567   0.0000   0.0000   52.518   13.214  ?   ?       ?      ? 
1 1 1    4   27    2 o  111.694   7.2712   43.030   5.4542   43.030   5.4542   0.0000   0.0000  111.694   7.2712  ?   ?       ?      ? 
1 1 1    4   27    3 o  159.855   4.8458   87.809   5.1108   88.486   8.0189   87.346   6.6324  160.017   7.4620  159.692   6.1843 0.3246307 9.691618 
1 1 1    4   27    4 o   28.566   8.0360   1.7393   2.2212   2.2851   3.7603   1.4468   2.7528   30.946   12.230   26.186   10.428 4.760012 16.07199 
1 1 1    4   27    5 o  110.551   4.3898   41.696   3.1910   40.853   4.0971   42.995   5.0874  109.360   5.5785  111.741   6.7794 -2.380188 8.779571 
1 1 1    4   27    6 o   74.123   5.1614   19.062   2.4606   19.197   3.0770   18.822   4.0981   74.812   6.1243   73.434   8.3098 1.378014 10.32278 
1 1 1    5    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    2 o   93.813   3.7397   29.779   2.3336   27.193   3.2120   32.669   3.3960   89.453   5.3916   98.173   5.1839 -0.000000 0.000000 
1 1 1    5    0    3 f  131.503   5.5514   58.464   4.8828   0.0000   0.0000   58.464   4.8828  131.503   5.5514  131.503   5.5514 -0.000000 0.000000 
1 1 1    5    0    4 o   17.596   9.3599   1.5003   1.4962   0.0000   0.0000   1.5003   1.4962   17.596   9.3599   17.596   9.3599 -0.000000 0.000000 
1 1 1    5    0    5 o  105.656   3.9206   37.859   2.7639   38.491   3.9005   37.223   3.9170  106.559   5.4837  104.752   5.6047 -0.000000 0.000000 
1 1 1    5    0    6 o  226.371   4.6643  172.845   7.0771  174.067   10.016  171.628   10.001  227.174   6.5776  225.567   6.6148 -0.000000 0.000000 
1 1 1    5    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   10 o  272.263   5.2391  249.895   9.5633  248.201   13.507  251.597   13.543  271.334   7.4248  273.193   7.3937 -0.000000 0.000000 
1 1 1    5    0   11 o  108.063   4.3589   39.766   3.1278   42.706   4.3681   36.672   4.4807  112.278   5.8289  103.849   6.4826 -0.000000 0.000000 
1 1 1    5    0   12 o  158.362   4.5487   84.827   4.8122   81.184   6.8879   88.300   6.7258  154.988   6.6454  161.736   6.2130 -0.000000 0.000000 
1 1 1    5    0   13 f   95.571   5.1480   31.440   3.2325   28.959   4.7477   33.584   4.4134   91.837   7.8287   99.305   6.6874 -0.000000 0.000000 
1 1 1    5    0   14 f  1043.46   15.195  3683.62  106.367  3739.95  150.552  3627.48  150.301  1051.49   21.340  1035.43   21.636 -0.000000 0.000000 
1 1 1    5    0   15 o   20.276   8.0415   1.5819   1.6582   2.8255   2.6313   0.7628   2.1356   24.031   12.513   16.521   10.104 -0.000000 0.000000 
1 1 1    5    0   16 f   59.724   6.9210   12.890   2.5379   12.676   3.4134   13.155   3.7952   59.376   9.2229   60.073   10.322 -0.000000 0.000000 
1 1 1    5    0   17 o  391.544   6.7065  516.759   17.600  496.000   24.904  537.471   24.876  383.643   9.6801  399.444   9.2846 -0.000000 0.000000 
1 1 1    5    0   18 f  187.815   4.8843  119.047   6.1411  121.508   8.7284  116.634   8.6418  189.750   6.8699  185.880   6.9447 -0.000000 0.000000 
1 1 1    5    0   19 f  371.773   6.5434  466.224   16.299  443.062   23.048  489.392   23.051  362.478   9.4828  381.069   9.0188 -0.000000 0.000000 
1 1 1    5    0   20 o  202.203   5.0073  137.920   6.7751  145.866   9.7046  130.364   9.4628  207.919   6.9678  196.487   7.1931 -0.000000 0.000000 
1 1 1    5    0   21 o  124.059   4.9203   52.230   4.0659   49.248   5.6806   55.363   5.8222  120.371   7.0833  127.747   6.8311 -0.000000 0.000000 
1 1 1    5    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   24 o   43.705   9.6010   9.1117   2.6482   11.101   3.2635   5.2760   4.5314   54.956   9.7608   32.455   16.536 -0.000000 0.000000 
1 1 1    5    0   25 o  187.255   7.1630  118.637   8.9779  118.637   8.9779   0.0000   0.0000  187.255   7.1630  187.255   7.1630 -0.000000 0.000000 
1 1 1    5    0   26 o  326.904   6.2477  361.612   13.690  356.646   19.508  366.430   19.215  324.652   8.9631  329.156   8.7063 -0.000000 0.000000 
1 1 1    5    0   27 o  179.469   5.1604  109.199   6.1954  107.140   8.7592  111.261   8.7641  177.751   7.3665  181.187   7.2287 -0.000000 0.000000 
1 1 1    5    0   28 o  151.773   5.4429   76.992   5.4509   87.579   8.5417   69.717   7.0799  160.409   7.9740  143.136   7.4106 -0.000000 0.000000 
1 1 1    5    0   29 o  216.489   5.5364  159.339   8.0044  153.760   11.616  164.384   11.045  212.764   8.1570  220.215   7.4881 -0.000000 0.000000 
1 1 1    5    0   30 o   79.667   5.9396   22.058   3.0809   20.969   4.1143   23.448   4.6486   77.479   8.1106   81.855   8.6796 -0.000000 0.000000 
1 1 1    5    0   31 o  278.176   8.7192  263.050   16.253  263.050   16.253   0.0000   0.0000  278.176   8.7192  278.176   8.7192 -0.000000 0.000000 
1 1 1    5    0   32 o  160.617   5.6074   87.502   5.9671   91.306   9.1045   84.637   7.9005  163.557   8.3383  157.677   7.4996 -0.000000 0.000000 
1 1 1    5    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   35 o  122.645   5.7896   50.623   4.6629   61.106   7.2765   43.319   6.0740  133.298   8.1995  111.992   8.1760 -0.000000 0.000000 
1 1 1    5    0   36 o  133.716   8.6505   61.856   7.6936   61.856   7.6936   0.0000   0.0000  133.716   8.6505  133.716   8.6505 -0.000000 0.000000 
1 1 1    5    1    0 f  182.382   4.1958  111.945   5.1330   0.0000   0.0000  111.945   5.1330  182.382   4.1958  182.382   4.1958 -0.000000 0.000000 
1 1 1    5    1    1 o  113.769   4.2322   43.860   3.1735   45.118   4.1436   42.076   4.9355  115.787   5.3288  111.751   6.5764 4.036186 8.464325 
1 1 1    5    1    2 o  163.660   2.8679   90.075   3.1520   89.200   4.4577   90.949   4.4575  162.863   4.0757  164.456   4.0360 -1.591965 5.735894 
1 1 1    5    1    3 o  130.248   2.7731   57.064   2.4220   52.989   3.3983   61.271   3.4528  125.516   4.0315  134.980   3.8090 -9.464355 5.546298 
1 1 1    5    1    4 o  271.285   3.5815  247.833   6.5249  246.700   9.2211  248.968   9.2342  270.663   5.0730  271.907   5.0569 -1.243866 7.162925 
1 1 1    5    1    5 o   54.944   3.0141   10.152   1.1119   9.8225   1.5578   10.495   1.5875   54.034   4.2928   55.854   4.2322 -1.819546 6.028227 
1 1 1    5    1    6 f  219.435   4.5693  162.300   6.7310  156.579   9.4865  168.101   9.5519  215.528   6.5541  223.341   6.3684 -7.813126 9.138499 
1 1 1    5    1    7 o   73.799   3.9978   18.343   1.9810   18.651   2.7945   18.032   2.8087   74.424   5.5912   73.173   5.7156 1.250496 7.995587 
1 1 1    5    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    9 o  130.669   4.2680   57.452   3.7448   58.255   5.2803   56.639   5.3117  131.590   5.9750  129.747   6.0960 1.842896 8.535904 
1 1 1    5    1   10 o   85.023   3.9190   24.068   2.0865   25.022   3.7265   23.632   2.5182   86.208   6.4367   83.838   4.4726 2.370293 7.838071 
1 1 1    5    1   11 o  245.729   3.6816  203.342   6.0486  199.406   8.9383  206.668   8.2154  243.516   5.4656  247.943   4.9339 -4.427139 7.363129 
1 1 1    5    1   12 o  240.659   3.5209  194.694   5.6902  196.631   8.0474  192.758   8.0470  241.857   4.9545  239.461   5.0039 2.395981 7.041733 
1 1 1    5    1   13 o  123.596   3.3015   51.322   2.7378   54.380   3.9046   48.365   3.8399  127.219   4.5701  119.973   4.7659 7.245918 6.603053 
1 1 1    5    1   14 o   71.924   3.9136   17.635   1.8632   15.027   2.7290   19.913   2.5501   66.865   6.0774   76.982   4.9326 -10.11775 7.827237 
1 1 1    5    1   15 o  464.438   5.3015  725.649   16.535  724.593   23.381  726.706   23.389  464.100   7.5016  464.777   7.4932 -0.6771851 10.60296 
1 1 1    5    1   16 o  369.914   4.5327  460.049   11.259  450.365   15.900  469.788   15.944  366.005   6.4688  373.823   6.3510 -7.817200 9.065316 
1 1 1    5    1   17 o   63.084   4.3338   13.387   1.8348   13.964   2.5953   12.811   2.5942   64.445   5.9967   61.724   6.2584 2.721420 8.667603 
1 1 1    5    1   18 o   65.988   3.9613   14.481   1.7332   13.692   2.2527   15.627   2.7135   63.814   5.2564   68.161   5.9278 -4.346886 7.922651 
1 1 1    5    1   19 o  212.955   3.5769  152.471   5.1154  151.356   7.2395  153.583   7.2291  212.176   5.0806  213.734   5.0364 -1.558105 7.153877 
1 1 1    5    1   20 o  190.187   3.5057  121.654   4.4754  116.724   6.3024  126.669   6.3562  186.295   5.0375  194.079   4.8767 -7.783569 7.011321 
1 1 1    5    1   21 o  212.806   4.5843  153.319   6.3504  149.370   10.269  155.764   8.0807  210.489   7.2648  215.123   5.5933 -4.633926 9.168569 
1 1 1    5    1   22 o  260.332   7.7321  228.721   13.518  228.721   13.518   0.0000   0.0000  260.332   7.7321  ?   ?       ?      ? 
1 1 1    5    1   23 f  151.436   5.0136   77.462   5.0983   77.808   7.1707   77.109   7.2501  151.784   7.0347  151.087   7.1454 0.6971588 10.02711 
1 1 1    5    1   24 o  159.183   3.6007   85.318   3.8370   94.861   5.5164   76.374   5.3406  167.821   4.8946  150.545   5.2824 17.27602 7.201456 
1 1 1    5    1   25 o  208.676   3.6916  146.699   5.1728  144.885   7.2407  148.589   7.3925  207.363   5.1994  209.990   5.2420 -2.627396 7.383269 
1 1 1    5    1   26 o  249.131   3.9011  209.328   6.5251  213.601   9.1922  204.988   9.2639  251.709   5.4379  246.553   5.5949 5.156052 7.802103 
1 1 1    5    1   27 o  125.915   3.6276   53.481   3.0659   51.190   4.3122   55.824   4.3599  123.178   5.2129  128.652   5.0462 -5.473816 7.255229 
1 1 1    5    1   28 o  263.851   4.1038  235.361   7.2707  230.837   10.284  239.882   10.280  261.299   5.8606  266.404   5.7462 -5.104614 8.207665 
1 1 1    5    1   29 o  116.094   3.9224   45.354   3.0506   41.460   4.1680   49.846   4.4771  110.744   5.6042  121.445   5.4894 -10.70145 7.844776 
1 1 1    5    1   30 o  207.434   3.8779  145.561   5.4022  145.387   7.6427  145.735   7.6370  207.309   5.4895  207.559   5.4788 -0.2507782 7.755810 
1 1 1    5    1   31 o   67.201   4.9964   15.769   2.1921   18.156   2.9389   12.777   3.2909   73.207   5.9779   61.196   8.0075 12.01013 9.992750 
1 1 1    5    1   32 o  100.549   3.9502   33.774   2.6196   36.504   4.1791   32.007   3.3620  103.792   5.9956   97.305   5.1448 6.486435 7.900401 
1 1 1    5    1   33 o   30.085   8.3563   1.6279   2.5403   0.0013   3.4970   3.4450   3.6962   26.050   11.170   34.121   12.432 -8.071215 16.71253 
1 1 1    5    1   34 o   65.831   12.215   15.661   5.2013   15.661   5.2013   0.0000   0.0000   65.831   12.215  ?   ?       ?      ? 
1 1 1    5    1   35 o   37.612   8.0626   4.9398   1.7915   4.1141   4.7994   5.0735   1.9311   37.477   14.073   37.748   7.8726 -0.2706070 16.12513 
1 1 1    5    1   36 o   44.026   8.4553   7.6590   2.4287   5.0561   4.9748   8.4735   2.7829   39.412   14.413   48.641   8.8451 -9.229507 16.91068 
1 1 1    5    2    0 o  532.213   11.625  958.411   41.504   0.0000   0.0000  958.411   41.504  532.213   11.625  532.213   11.625 -0.000000 0.000000 
1 1 1    5    2    1 o  227.511   4.9530  174.630   7.4744  174.656   9.8308  174.594   11.507  227.615   6.4312  227.408   7.5346 0.2078400 9.906096 
1 1 1    5    2    2 o  136.026   2.7544   62.229   2.5162   62.470   3.5545   61.987   3.5623  136.290   3.8835  135.761   3.9072 0.5295868 5.508875 
1 1 1    5    2    3 o   53.835   3.0036   9.7842   1.0822   10.348   1.5000   9.1719   1.5628   55.464   4.0270   52.206   4.4575 3.258667 6.007149 
1 1 1    5    2    4 o  257.345   4.2078  221.970   6.8929  227.206   11.873  219.308   8.4656  259.467   6.8139  255.223   4.9391 4.244110 8.415667 
1 1 1    5    2    5 o   97.552   3.7619   32.008   2.4631   30.554   3.4275   33.559   3.5419   95.263   5.3575   99.841   5.2825 -4.578041 7.523812 
1 1 1    5    2    6 o   56.549   4.3531   10.969   1.6196   8.6633   2.3334   13.112   2.2497   50.689   6.8546   62.409   5.3677 -11.71948 8.706184 
1 1 1    5    2    7 o   80.203   4.0033   21.700   2.1518   20.217   3.0567   23.157   3.0296   77.473   5.8750   82.934   5.4395 -5.460716 8.006512 
1 1 1    5    2    8 o  109.744   2.9137   40.474   2.1471   39.575   3.0080   41.408   3.0657  108.502   4.1281  110.987   4.1130 -2.484909 5.827345 
1 1 1    5    2    9 o  301.614   7.8465  306.479   15.894   0.0000   0.0000  306.479   15.894  ?   ?   301.614   7.8465      ?      ? 
1 1 1    5    2   10 o  172.470   4.5003  100.153   5.2118   98.647   7.3919  101.642   7.3495  171.176   6.4302  173.764   6.2980 -2.587860 9.000693 
1 1 1    5    2   11 o  215.382   3.3417  155.925   4.8332  153.238   6.8122  158.648   6.8583  213.513   4.7508  217.251   4.7007 -3.738434 6.683320 
1 1 1    5    2   12 o  258.751   3.6519  225.063   6.3454  225.733   8.9249  224.377   9.0234  259.143   5.1283  258.359   5.2006 0.7833557 7.303782 
1 1 1    5    2   13 f  271.335   3.7718  247.436   6.8722  252.242   9.7321  242.658   9.7055  273.964   5.2896  268.706   5.3783 5.258820 7.543590 
1 1 1    5    2   14 o  375.002   5.4964  470.723   13.115  479.860   22.593  466.080   16.106  377.641   8.9084  372.362   6.4408 5.279388 10.99290 
1 1 1    5    2   15 o   68.687   4.0399   15.844   1.8618   16.189   2.7026   15.533   2.5686   69.397   5.7989   67.977   5.6265 1.420082 8.079885 
1 1 1    5    2   16 f  107.342   3.3515   38.728   2.4143   40.585   3.4254   36.895   3.4034  109.902   4.6410  104.783   4.8366 5.119316 6.703052 
1 1 1    5    2   17 o  134.543   3.4124   60.963   3.0764   58.225   4.4354   63.502   4.2707  131.621   5.0178  137.466   4.6261 -5.844406 6.824865 
1 1 1    5    2   18 o  195.598   3.4561  128.614   4.5397  127.969   6.3931  129.270   6.4476  195.104   4.8792  196.092   4.8960 -0.9881897 6.912157 
1 1 1    5    2   19 o  218.997   4.4653  162.196   6.1542  158.925   10.729  163.800   7.5131  217.267   7.3531  220.726   5.0684 -3.459015 8.930629 
1 1 1    5    2   20 o  202.070   3.6121  137.155   4.8983  143.023   7.0897  131.796   6.7754  206.199   5.1198  197.942   5.0969 8.257080 7.224286 
1 1 1    5    2   21 o  591.583   9.2451  1190.26   36.729  1181.68   51.763  1198.96   52.124  589.434   13.077  593.732   13.073 -4.297668 18.49015 
1 1 1    5    2   22 o   92.740   5.4330   29.616   3.2986   25.935   5.0776   32.304   4.3388   87.590   8.6321   97.891   6.5999 -10.30150 10.86608 
1 1 1    5    2   23 o  190.709   6.0968  121.932   7.4154  127.195   12.774  119.258   9.1071  193.534   9.8279  187.884   7.2177 5.650162 12.19355 
1 1 1    5    2   24 o  128.837   4.3649   55.674   3.6057   57.151   6.1197   54.889   4.4625  130.046   7.0072  127.628   5.2064 2.418022 8.729711 
1 1 1    5    2   25 o  177.307   3.5504  105.922   4.2273  106.599   5.9516  105.233   6.0053  177.884   4.9820  176.731   5.0598 1.153214 7.100866 
1 1 1    5    2   26 o  203.553   3.7045  139.713   5.0617  142.032   7.0884  137.301   7.2303  205.291   5.1414  201.815   5.3347 3.476028 7.409006 
1 1 1    5    2   27 o  126.714   3.8168   53.775   3.2183   64.977   4.7627   44.363   4.3658  138.799   5.1095  114.628   5.6713 24.17071 7.633500 
1 1 1    5    2   28 o   41.468   6.6566   6.1651   1.8059   6.6903   2.4206   5.5058   2.7120   43.584   8.5753   39.353   10.184 4.231289 13.31316 
1 1 1    5    2   29 f  106.202   5.1466   39.072   3.4854   40.979   4.3621   35.703   5.7962  110.063   5.9015  102.341   8.4333 7.722183 10.29315 
1 1 1    5    2   30 o   99.204   4.1610   33.288   2.7703   34.277   4.0103   32.386   3.8313  100.604   5.9356   97.804   5.8331 2.799797 8.322042 
1 1 1    5    2   31 o  210.063   3.9540  148.646   5.5651  160.460   8.2100  138.604   7.5693  217.742   5.6145  202.384   5.5691 15.35887 7.908073 
1 1 1    5    2   32 o  123.546   4.5399   51.192   3.6381   54.094   6.0502   49.548   4.5532  126.103   7.1442  120.989   5.6037 5.114220 9.079707 
1 1 1    5    2   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   34 o   48.233   9.6609   8.7045   3.2054   7.2900   5.5675   9.4058   3.9202   45.648   15.357   50.817   11.726 -5.168716 19.32171 
1 1 1    5    2   35 o   75.126   7.3138   19.712   3.4919   19.939   5.9935   19.596   4.2964   74.947   11.908   75.305   8.4954 -0.3581161 14.62765 
1 1 1    5    2   36 o   27.669   7.8709  -2.1761   1.7270   6.3878   4.8902  -3.3964   1.8459   42.282   14.392   13.055   6.3782 29.22750 15.74187 
1 1 1    5    3    0 o   20.867   7.9598   1.9887   1.0509   0.0000   0.0000   1.9887   1.0509   20.867   7.9598   20.867   7.9598 -0.000000 0.000000 
1 1 1    5    3    1 f   82.001   3.2578   21.359   1.6839   19.220   2.0142   26.326   3.0687   75.589   3.9677   88.413   5.1683 -12.82388 6.515693 
1 1 1    5    3    2 o  219.508   4.4565  162.510   6.5695  162.533   9.2941  162.487   9.2874  219.523   6.3043  219.493   6.3006 0.3045654E-01 8.912956 
1 1 1    5    3    3 o  140.439   3.8604   66.450   3.6401   67.661   5.1309   65.222   5.1651  141.733   5.3905  139.145   5.5274 2.588181 7.720741 
1 1 1    5    3    4 o  347.200   5.8704  407.394   13.685  397.627   19.320  417.231   19.388  343.000   8.3872  351.400   8.2158 -8.399780 11.74071 
1 1 1    5    3    5 f  104.306   3.7527   36.657   2.6196   32.839   3.6721   40.613   3.7382   98.759   5.5367  109.853   5.0670 -11.09339 7.505301 
1 1 1    5    3    6 o  135.708   3.8686   62.022   3.5248   63.468   4.9763   60.566   4.9935  137.302   5.3968  134.115   5.5441 3.186295 7.737133 
1 1 1    5    3    7 o  154.048   2.9571   79.767   3.0587   77.591   4.2870   82.023   4.3653  151.908   4.2022  156.189   4.1617 -4.281113 5.914260 
1 1 1    5    3    8 o  220.223   3.3160  163.084   4.9019  157.002   6.9225  169.200   6.9422  216.100   4.7699  224.346   4.6077 -8.246445 6.632005 
1 1 1    5    3    9 o   62.211   3.3090   13.015   1.3717   15.261   1.9806   10.944   1.9016   67.374   4.3773   57.047   4.9636 10.32731 6.618016 
1 1 1    5    3   10 o  398.968   9.4361  537.035   25.283  537.035   25.283   0.0000   0.0000  398.968   9.4361  ?   ?       ?      ? 
1 1 1    5    3   11 o  287.552   7.6571  278.412   14.787  278.412   14.787   0.0000   0.0000  287.552   7.6571  ?   ?       ?      ? 
1 1 1    5    3   12 o  292.809   3.8752  288.162   7.6200  285.611   10.727  290.760   10.826  291.501   5.4797  294.117   5.4809 -2.615845 7.750309 
1 1 1    5    3   13 o  327.065   4.1598  359.560   9.1368  360.571   12.918  358.547   12.925  327.526   5.8730  326.604   5.8926 0.9218140 8.319508 
1 1 1    5    3   14 o  390.085   4.6728  511.554   12.241  510.481   17.324  512.625   17.300  389.675   6.6199  390.494   6.5967 -0.8189392 9.345554 
1 1 1    5    3   15 o  119.461   3.3915   48.057   2.7149   45.112   3.8803   50.881   3.8000  115.865   4.9867  123.058   4.5981 -7.193329 6.783098 
1 1 1    5    3   16 o   83.705   3.6492   23.616   2.0443   21.494   2.9041   25.700   2.8782   79.963   5.4080   87.447   4.9010 -7.483849 7.298337 
1 1 1    5    3   17 f  244.948   3.6901  201.678   6.0702  201.548   8.5720  201.808   8.5972  244.870   5.2126  245.027   5.2246 -0.1568451 7.380172 
1 1 1    5    3   18 o  118.062   3.4200   46.891   2.7088   49.346   3.8317   44.438   3.8300  121.157   4.7092  114.968   4.9606 6.188911 6.839929 
1 1 1    5    3   19 o  437.001   5.1225  642.966   15.033  644.723   21.239  641.202   21.281  437.602   7.2272  436.400   7.2613 1.202240 10.24497 
1 1 1    5    3   20 o  382.284   5.7055  490.883   13.867  500.028   23.915  486.250   17.021  384.661   9.2576  379.906   6.6715 4.754700 11.41106 
1 1 1    5    3   21 o  213.479   5.7469  154.693   8.0637  158.465   10.458  149.161   12.664  216.822   7.1820  210.136   8.9737 6.686569 11.49383 
1 1 1    5    3   22 o   99.289   3.6123   33.202   2.4062   31.327   3.3893   35.107   3.4167   96.456   5.2322  102.123   4.9818 -5.667259 7.224575 
1 1 1    5    3   23 f  127.521   5.0792   54.875   4.3402   50.003   6.0364   60.090   6.2450  121.644   7.3891  133.397   6.9709 -11.75308 10.15838 
1 1 1    5    3   24 o  164.408   5.0566   91.304   5.5809   94.952   7.9984   87.843   7.7907  167.613   7.1057  161.203   7.1964 6.409805 10.11327 
1 1 1    5    3   25 o  134.726   3.5323   61.200   3.1870   61.765   4.3592   60.552   4.6713  135.413   4.7935  134.039   5.1894 1.373245 7.064503 
1 1 1    5    3   26 o   88.282   4.0616   26.347   2.3994   27.018   3.2830   25.579   3.5156   89.510   5.4614   87.055   6.0133 2.455826 8.123219 
1 1 1    5    3   27 o  146.682   3.8513   72.568   3.7888   73.176   5.5114   72.024   5.2172  147.247   5.5735  146.117   5.3167 1.129852 7.702641 
1 1 1    5    3   28 o  243.206   6.0258  201.785   9.8295  210.202   13.778  193.061   14.027  248.485   8.2566  237.927   8.7788 10.55872 12.05151 
1 1 1    5    3   29 o   65.150   8.1204   15.236   2.8840   14.283   6.0002   15.522   3.2889   62.679   14.537   67.621   7.2422 -4.941734 16.24072 
1 1 1    5    3   30 o  200.598   5.5316  136.271   7.4299  147.790   11.032  126.708   10.052  208.290   7.8864  192.906   7.7588 15.38329 11.06321 
1 1 1    5    3   31 o   89.501   6.6669   27.882   3.8931   25.691   6.1452   29.351   5.0317   86.264   10.607   92.738   8.0791 -6.474045 13.33375 
1 1 1    5    3   32 o  120.623   8.0717   49.682   6.5387   0.0000   0.0000   49.682   6.5387  ?   ?   120.623   8.0717      ?      ? 
1 1 1    5    3   33 o  105.773   8.3514   38.379   5.9324   0.0000   0.0000   38.379   5.9324  ?   ?   105.773   8.3514      ?      ? 
1 1 1    5    3   34 o   35.545   9.4991   3.5429   2.9654   3.2751   5.2617   3.6675   3.5898   36.811   14.493   34.279   12.284 2.531891 18.99829 
1 1 1    5    3   35 o   31.003   8.4165   0.9977   1.9979   5.8697   4.8459   0.0000   2.1930   41.344   14.317   20.663   8.8522 20.68034 16.83292 
1 1 1    5    3   36 o   99.085   5.0880   32.412   3.1538   37.807   5.7708   30.114   3.7659  104.320   8.2371   93.849   5.9751 10.47078 10.17605 
1 1 1    5    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    1 o  238.865   6.5313  192.371   10.477  192.371   10.477   0.0000   0.0000  238.865   6.5313  ?   ?       ?      ? 
1 1 1    5    4    2 o  185.863   5.8623  116.360   7.3173  116.360   7.3173   0.0000   0.0000  185.863   5.8623  ?   ?       ?      ? 
1 1 1    5    4    3 o  280.152   5.0735  264.762   9.5412  275.180   13.550  254.517   13.437  285.638   7.0636  274.667   7.2847 10.97180 10.14703 
1 1 1    5    4    4 f  156.760   3.9259   82.741   4.1316   85.652   5.8654   79.874   5.8207  159.502   5.4757  154.017   5.6274 5.484863 7.851859 
1 1 1    5    4    5 o  207.124   3.8310  144.733   5.0541  145.380   6.2363  143.495   8.6271  207.888   4.4669  206.359   6.2251 1.528107 7.661927 
1 1 1    5    4    6 o  103.765   2.8950   36.236   2.0149   38.203   2.8435   34.254   2.8556  106.599   3.9720  100.931   4.2128 5.667305 5.790053 
1 1 1    5    4    7 f  197.646   3.1612  131.323   4.1957  133.055   5.9355  129.593   5.9317  198.950   4.4424  196.342   4.4985 2.608276 6.322335 
1 1 1    5    4    8 o  260.088   4.3000  226.662   7.1333  224.569   8.7849  230.714   12.222  258.418   5.0620  261.758   6.9525 -3.340485 8.600073 
1 1 1    5    4    9 o   70.495   3.2654   16.718   1.5444   17.579   2.1858   15.860   2.1825   72.310   4.5012   68.679   4.7319 3.630585 6.530801 
1 1 1    5    4   10 o  284.727   4.6406  270.051   8.3330  265.023   10.122  280.626   14.679  280.750   5.3685  288.704   7.5711 -7.954834 9.281298 
1 1 1    5    4   11 o  389.203   6.6073  510.549   17.262  492.346   24.376  528.860   24.449  382.220   9.4965  396.185   9.1891 -13.96567 13.21456 
1 1 1    5    4   12 o  385.612   5.7116  503.464   13.872  491.041   24.116  509.607   16.959  381.900   9.4029  389.324   6.4863 -7.423950 11.42311 
1 1 1    5    4   13 o  272.006   3.7534  248.625   6.8564  249.070   9.6833  248.176   9.7096  272.251   5.2962  271.761   5.3201 0.4898376 7.506855 
1 1 1    5    4   14 o  331.050   4.2066  368.429   9.3518  373.314   13.248  363.577   13.203  333.239   5.9196  328.860   5.9783 4.378540 8.413165 
1 1 1    5    4   15 o  127.603   3.3345   54.887   2.8474   51.896   4.1308   57.595   3.9303  124.276   4.9494  130.930   4.4698 -6.654221 6.669028 
1 1 1    5    4   16 o  284.456   3.9160  272.004   7.4807  273.314   10.625  270.716   10.534  285.135   5.5489  283.778   5.5272 1.357330 7.832001 
1 1 1    5    4   17 o   86.693   3.4514   25.285   2.0031   24.980   2.9424   25.548   2.7347   86.202   5.0826   87.184   4.6706 -0.9820023 6.902746 
1 1 1    5    4   18 f  400.430   4.8090  539.662   12.932  541.732   18.290  537.591   18.288  401.200   6.7882  399.660   6.8138 1.540039 9.618049 
1 1 1    5    4   19 o  150.349   3.3893   76.061   3.4195   73.965   4.8888   78.068   4.7847  148.315   4.9082  152.382   4.6755 -4.067352 6.778689 
1 1 1    5    4   20 o  301.330   5.7951  306.532   11.726  309.759   16.502  303.241   16.664  302.948   8.1108  299.712   8.2792 3.236328 11.59015 
1 1 1    5    4   21 o   80.516   5.5478   22.074   2.9659   25.502   4.1550   18.513   4.2350   86.982   7.1130   74.051   8.5159 12.93113 11.09570 
1 1 1    5    4   22 o  162.777   4.4572   88.690   4.4406   87.737   5.2731   91.013   8.2341  161.431   4.8639  164.123   7.4705 -2.692123 8.914409 
1 1 1    5    4   23 f  142.888   4.9984   68.955   4.7925   65.289   6.7285   72.730   6.8280  139.017   7.2070  146.759   6.9278 -7.741623 9.996749 
1 1 1    5    4   24 o   67.416   6.4820   15.453   2.9052   12.751   4.0436   18.335   4.1767   61.259   9.8290   73.572   8.4533 -12.31316 12.96403 
1 1 1    5    4   25 o  128.639   5.7469   56.570   4.9113   51.728   7.3032   60.568   6.6359  123.469   8.8077  133.809   7.3845 -10.34064 11.49371 
1 1 1    5    4   26 o   31.234   13.100   0.6630   4.6334   0.6630   4.6334   0.0000   0.0000   31.234   13.100  ?   ?       ?      ? 
1 1 1    5    4   27 o  164.218   4.3549   90.287   4.6030   94.083   7.7727   88.237   5.7125  166.710   6.9425  161.726   5.2596 4.984222 8.709863 
1 1 1    5    4   28 o  110.387   4.0327   41.230   2.9861   43.385   4.2139   39.056   4.2320  113.308   5.5377  107.465   5.8638 5.843048 8.065442 
1 1 1    5    4   29 o  116.519   4.0202   45.958   3.1374   41.906   4.4193   50.075   4.4550  111.302   5.9123  121.736   5.4492 -10.43324 8.040476 
1 1 1    5    4   30 o  184.913   3.7959  115.523   4.7117  120.552   6.7269  110.681   6.6015  188.876   5.3033  180.950   5.4324 7.925964 7.591876 
1 1 1    5    4   31 o  141.937   4.9463   65.312   4.2268   75.699   8.2716   61.642   4.9173  148.880   8.2730  134.995   5.4240 13.88457 9.892509 
1 1 1    5    4   32 o  111.387   8.1440   42.392   6.0921   0.0000   0.0000   42.392   6.0921  ?   ?   111.387   8.1440      ?      ? 
1 1 1    5    4   33 o  120.892   5.3222   49.003   3.8036   51.977   7.5057   47.976   4.4121  122.823   9.0995  118.961   5.5227 3.862656 10.64435 
1 1 1    5    4   34 o   98.381   5.4875   32.295   3.2610   35.523   6.2672   31.096   3.8187  101.188   9.2225   95.574   5.9495 5.613991 10.97504 
1 1 1    5    4   35 o   44.441   9.3192   6.4373   3.0233   11.014   4.9918   3.7857   3.7995   54.093   13.720   34.789   12.615 19.30413 18.63837 
1 1 1    5    4   36 o   48.784   8.7474   7.2628   2.5028   13.010   5.4063   5.6950   2.8237   58.229   13.998   39.339   10.494 18.88996 17.49485 
1 1 1    5    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    1 o  177.977   5.6762  106.665   6.7844  106.665   6.7844   0.0000   0.0000  177.977   5.6762  ?   ?       ?      ? 
1 1 1    5    5    2 o  229.463   6.3705  177.442   9.8170  177.442   9.8170   0.0000   0.0000  229.463   6.3705  ?   ?       ?      ? 
1 1 1    5    5    3 o   94.056   3.5876   29.832   2.2610   27.689   3.2121   31.936   3.1831   90.693   5.2738   97.419   4.8653 -6.726181 7.175249 
1 1 1    5    5    4 o  259.099   4.2339  226.216   6.9963  226.473   8.6377  225.725   11.929  259.435   4.9577  258.763   6.8647 0.6728516 8.467773 
1 1 1    5    5    5 o  231.518   3.3456  180.249   5.2017  180.138   7.3348  180.361   7.3781  231.447   4.7190  231.589   4.7439 -0.1413116 6.691248 
1 1 1    5    5    6 o  167.863   3.0626   94.792   3.4491   92.516   4.9526   96.936   4.8063  165.900   4.4452  169.826   4.2142 -3.925613 6.125301 
1 1 1    5    5    7 o  219.917   3.2900  162.621   4.8579  158.519   6.8618  166.743   6.8785  217.133   4.7057  222.701   4.5992 -5.568039 6.579952 
1 1 1    5    5    8 o  139.576   3.0223   65.572   2.8290   63.398   4.0658   67.612   3.9389  137.326   4.4086  141.825   4.1355 -4.499619 6.044689 
1 1 1    5    5    9 o  313.156   3.9706  329.787   8.3502  328.886   11.833  330.681   11.786  312.729   5.6340  313.584   5.5963 -0.8555298 7.941124 
1 1 1    5    5   10 f  118.688   2.9907   47.339   2.3838   47.178   3.3673   47.500   3.3751  118.486   4.2318  118.890   4.2271 -0.4035873 5.981323 
1 1 1    5    5   11 o  446.811   7.3029  672.708   21.903  699.402   31.055  646.287   30.896  455.658   10.148  437.965   10.504 17.69330 14.60582 
1 1 1    5    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   13 o  137.493   3.2312   63.424   2.9798   59.078   4.1361   68.114   4.2967  132.602   4.6446  142.385   4.4934 -9.782883 6.462416 
1 1 1    5    5   14 o  204.274   3.4255  140.215   4.6992  140.128   6.6550  140.301   6.6363  204.211   4.8527  204.337   4.8360 -0.1264801 6.850909 
1 1 1    5    5   15 o  369.260   4.5322  458.546   11.238  466.729   15.913  450.405   15.873  372.550   6.3604  365.969   6.4582 6.581238 9.064331 
1 1 1    5    5   16 o  507.859   5.7000  868.158   19.440  879.720   27.509  856.625   27.474  511.244   8.0124  504.474   8.1095 6.769867 11.40009 
1 1 1    5    5   17 o  309.929   5.0360  321.774   9.8651  318.707   12.035  328.056   17.223  307.819   5.8217  312.038   8.2190 -4.219177 10.07196 
1 1 1    5    5   18 o  147.999   4.9710   73.734   4.9363   77.940   7.0247   69.631   6.9379  152.177   6.8737  143.821   7.1831 8.355499 9.942065 
1 1 1    5    5   19 o  371.710   9.2897  466.655   23.190   0.0000   0.0000  466.655   23.190  ?   ?   371.710   9.2897      ?      ? 
1 1 1    5    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   21 o  329.932   5.4525  372.618   11.282  352.403   19.605  382.628   13.796  322.833   9.0425  337.030   6.0952 -14.19760 10.90499 
1 1 1    5    5   22 o   37.125   7.5818   4.7762   1.9630   4.7377   3.1644   4.8002   2.5027   37.287   11.496   36.963   9.8885 0.3239899 15.16365 
1 1 1    5    5   23 o   48.976   5.4714   8.0611   1.7918   7.5611   2.4017   8.6889   2.6909   47.282   7.5636   50.669   7.9079 -3.387020 10.94272 
1 1 1    5    5   24 f  109.385   5.1840   40.439   3.8073   40.114   5.3210   40.779   5.4500  108.941   7.2729  109.829   7.3891 -0.8884659 10.36791 
1 1 1    5    5   25 o  352.903   6.5408  422.764   15.491  445.601   22.179  401.012   21.645  362.260   9.1164  343.546   9.3818 18.71487 13.08155 
1 1 1    5    5   26 o  100.241   3.9967   33.924   2.6902   33.665   3.7701   34.192   3.8400   99.854   5.6221  100.627   5.6822 -0.7736206 7.993464 
1 1 1    5    5   27 o   32.249   6.9459   3.5814   1.7580   1.4665   2.7328   5.0745   2.2961   26.665   10.462   37.832   9.1398 -11.16663 13.89180 
1 1 1    5    5   28 o   92.388   4.2544   28.910   2.6309   25.981   3.6895   31.940   3.7527   87.592   6.2721   97.184   5.7499 -9.592461 8.508821 
1 1 1    5    5   29 o  149.804   4.4204   76.826   4.2686   73.197   7.0191   78.956   5.3773  146.764   7.1214  152.845   5.2387 -6.081482 8.840724 
1 1 1    5    5   30 o   63.571   7.1457   11.163   2.5965   20.692   5.7519   8.7249   2.9098   77.379   11.069   49.762   9.0401 27.61660 14.29132 
1 1 1    5    5   31 o   56.743   11.125   11.500   4.0879   0.0000   0.0000   11.500   4.0879  ?   ?    56.743   11.125      ?      ? 
1 1 1    5    5   32 f   27.329   11.565   0.3637   3.6631   0.0000   0.0000   0.3637   3.6631  ?   ?    27.329   11.565      ?      ? 
1 1 1    5    5   33 o   62.326   7.6794   11.676   2.6517   17.917   5.9276   10.115   2.9649   70.303   13.035   54.349   8.1232 15.95440 15.35886 
1 1 1    5    5   34 o   61.767   7.8473   13.552   2.6268   13.776   5.6037   13.489   2.9737   60.743   14.021   62.792   7.0519 -2.049286 15.69470 
1 1 1    5    5   35 o   47.856   8.5382   7.4819   2.2580   10.260   5.3276   6.8736   2.4929   51.947   14.642   43.764   8.7872 8.182560 17.07642 
1 1 1    5    5   36 o   45.629   7.8607   7.4263   1.5974   7.4459   5.1589   7.4242   1.6800   44.614   14.778   46.644   5.3632 -2.029552 15.72144 
1 1 1    5    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    1 f  345.477   5.8651  401.793   13.608  401.793   13.608   0.0000   0.0000  345.477   5.8651  ?   ?       ?      ? 
1 1 1    5    6    2 o  261.112   4.3630  228.449   7.1464  226.532   8.6590  232.545   12.656  259.520   4.9683  262.703   7.1735 -3.183441 8.725993 
1 1 1    5    6    3 o  125.289   2.7759   52.749   2.3348   54.755   3.3259   50.799   3.2785  127.639   3.8800  122.939   3.9710 4.699669 5.551861 
1 1 1    5    6    4 o   70.922   2.8592   16.827   1.3573   17.825   2.0216   16.008   1.8315   72.825   4.1335   69.018   3.9515 3.807495 5.718359 
1 1 1    5    6    5 o  260.346   4.2730  229.128   7.0973  224.595   12.039  231.543   8.7864  258.278   6.9408  262.413   4.9858 -4.134552 8.545936 
1 1 1    5    6    6 o  142.671   3.4335   68.853   3.1585   67.006   5.2255   69.916   3.9646  141.124   5.5136  144.219   4.0934 -3.094727 6.867033 
1 1 1    5    6    7 o  217.996   3.2850  159.764   4.8092  160.368   6.7880  159.156   6.8145  218.411   4.6278  217.581   4.6636 0.8292542 6.570073 
1 1 1    5    6    8 o  594.468   6.3985  1191.20   25.543  1177.48   36.116  1204.94   36.132  591.029   9.0990  597.906   8.9984 -6.877625 12.79697 
1 1 1    5    6    9 o  272.553   3.6808  249.730   6.7363  255.782   9.5532  243.747   9.5000  275.840   5.1570  269.267   5.2535 6.573334 7.361675 
1 1 1    5    6   10 o  142.922   3.9683   68.273   3.5242   67.654   4.2345   69.669   6.3570  141.900   4.4435  143.945   6.5760 -2.045303 7.936500 
1 1 1    5    6   11 o  213.682   4.1761  151.485   5.5416  148.363   6.6370  158.673   10.069  210.132   4.7031  217.232   6.9022 -7.099167 8.352273 
1 1 1    5    6   12 o  229.495   7.2323  177.096   11.147  177.096   11.147   0.0000   0.0000  229.495   7.2323  ?   ?       ?      ? 
1 1 1    5    6   13 o  530.821   8.3723  950.454   29.846  955.000   42.247  945.925   42.170  532.092   11.823  529.550   11.858 2.541382 16.74462 
1 1 1    5    6   14 f  407.128   6.9058  558.265   18.880  551.719   26.709  564.804   26.693  404.735   9.8263  409.522   9.7057 -4.786530 13.81153 
1 1 1    5    6   15 o  244.317   5.3779  200.687   8.8173  204.919   12.765  196.825   12.194  246.771   7.7024  241.862   7.5073 4.909897 10.75578 
1 1 1    5    6   16 o  432.581   6.3402  636.278   17.195  614.861   30.079  646.676   20.958  426.830   10.493  438.333   7.1194 -11.50278 12.68044 
1 1 1    5    6   17 o  547.381   6.0670  1009.82   22.301  1024.54   31.552  995.127   31.525  551.381   8.5208  543.381   8.6388 8.000000 12.13401 
1 1 1    5    6   18 o  345.680   4.3898  402.123   10.191  401.480   14.401  402.768   14.423  345.403   6.2083  345.957   6.2078 -0.5538330 8.779504 
1 1 1    5    6   19 o  267.271   5.3566  240.661   9.6071  227.856   13.356  254.388   13.829  259.901   7.6522  274.642   7.4977 -14.74042 10.71316 
1 1 1    5    6   20 o  239.686   5.1605  193.776   8.3008  197.088   11.586  190.284   11.898  241.812   7.1346  237.560   7.4578 4.251770 10.32092 
1 1 1    5    6   21 o  144.413   3.4202   70.221   3.3118   70.533   4.5629   69.874   4.8145  144.762   4.6934  144.064   4.9763 0.6984406 6.840471 
1 1 1    5    6   22 o   68.306   4.3514   16.108   1.9473   19.162   2.6710   12.643   2.8450   75.421   5.2733   61.191   6.9231 14.23022 8.702709 
1 1 1    5    6   23 f  236.669   3.9274  188.640   6.2386  183.384   8.6467  194.347   9.0100  233.240   5.5202  240.099   5.5878 -6.859238 7.854704 
1 1 1    5    6   24 o  139.005   4.3805   66.195   3.7947   67.932   4.6139   62.563   6.6712  142.007   4.8380  136.002   7.3041 6.004959 8.761073 
1 1 1    5    6   25 f  235.403   8.1104  187.812   12.822  187.812   12.822   0.0000   0.0000  235.403   8.1104  ?   ?       ?      ? 
1 1 1    5    6   26 o  253.676   4.0963  217.642   6.9594  222.837   9.5643  211.795   10.146  256.958   5.5424  250.393   6.0334 6.564362 8.192681 
1 1 1    5    6   27 o  199.406   4.8742  134.046   5.9852  136.707   10.958  132.915   7.1453  200.434   8.1405  198.379   5.3633 2.054794 9.748472 
1 1 1    5    6   28 o  113.801   5.1740   39.768   3.5792   54.255   7.0910   34.815   4.1462  126.177   8.3683  101.426   6.0870 24.75033 10.34797 
1 1 1    5    6   29 o  176.839   4.8430   98.515   5.2430  125.270   10.148   88.772   6.1237  191.707   7.8820  161.972   5.6297 29.73503 9.686000 
1 1 1    5    6   30 o  149.979   5.0532   75.326   4.5713   79.186   8.7260   73.866   5.3666  152.182   8.5381  147.776   5.4076 4.405685 10.10644 
1 1 1    5    6   31 o   39.815   12.407   5.5288   3.6749   0.0000   0.0000   5.5288   3.6749  ?   ?    39.815   12.407      ?      ? 
1 1 1    5    6   32 o  174.813   5.7043  105.064   6.6338  100.279   9.9541  108.887   8.8979  170.964   8.6697  178.662   7.4159 -7.697479 11.40868 
1 1 1    5    6   33 o  150.736   5.2128   80.321   4.7252   71.196   8.6561   84.195   5.6397  143.820   8.9621  157.651   5.3268 -13.83087 10.42560 
1 1 1    5    6   34 o   58.049   7.9819   12.229   2.2920   11.810   5.5982   12.314   2.5122   55.989   14.701   60.109   6.2232 -4.120098 15.96371 
1 1 1    5    6   35 o  147.783   5.1066   71.005   4.5770   85.096   8.8970   65.934   5.3375  156.525   8.4639  139.041   5.7161 17.48340 10.21328 
1 1 1    5    7    0 o   78.157   4.8125   21.016   2.4730   19.041   3.4676   23.060   3.5279   74.252   7.1033   82.062   6.4951 -0.000000 0.000000 
1 1 1    5    7    1 o  181.676   3.6555  110.600   3.8814  110.195   4.4893  111.799   7.7245  181.086   3.6915  182.266   6.3106 -1.180527 7.310974 
1 1 1    5    7    2 o   35.762   5.7948   5.0617   1.1499   5.5516   1.2757   2.9379   2.6559   40.635   4.6746   30.889   10.605 9.745619 11.58951 
1 1 1    5    7    3 o  186.573   3.9129  117.982   4.5345  119.435   5.4764  114.813   8.0872  188.485   4.3264  184.662   6.5212 3.822449 7.825844 
1 1 1    5    7    4 o  204.446   4.8183  139.937   5.4468  139.308   6.1466  142.239   11.754  203.552   4.4964  205.340   8.5234 -1.787170 9.636678 
1 1 1    5    7    5 o  477.740   7.6283  771.274   24.474  764.792   34.615  777.754   34.608  475.720   10.835  479.760   10.741 -4.040527 15.25664 
1 1 1    5    7    6 o  310.827   5.6765  325.436   11.842  310.933   16.676  340.188   16.819  303.823   8.1731  317.830   7.8799 -14.00668 11.35309 
1 1 1    5    7    7 f   37.059   7.9167   4.5701   2.1587   5.8046   3.1706   3.5033   2.9474   40.828   11.218   33.289   11.174 7.539188 15.83344 
1 1 1    5    7    8 o  139.579   4.7087   65.558   4.4065   70.412   6.2686   60.817   6.1956  144.695   6.4510  134.462   6.8610 10.23325 9.417459 
1 1 1    5    7    9 o  295.911   4.8360  295.314   8.9529  292.037   15.823  296.857   10.858  294.624   7.9969  297.199   5.4402 -2.575623 9.671922 
1 1 1    5    7   10 f  500.844   6.8946  847.189   21.747  836.979   37.938  852.185   26.539  498.354   11.336  503.335   7.8513 -4.980957 13.78912 
1 1 1    5    7   11 o  370.753   4.4690  462.062   11.127  463.935   15.716  460.179   15.756  371.508   6.2993  369.998   6.3408 1.509460 8.937918 
1 1 1    5    7   12 o  103.808   4.2800   35.152   2.7131   33.738   3.1948   38.809   5.1382  100.199   4.7478  107.417   7.1227 -7.217766 8.560010 
1 1 1    5    7   13 o  169.557   5.1492   96.188   5.8280   92.407   7.7629  101.070   8.8222  165.770   6.9731  173.344   7.5784 -7.573990 10.29835 
1 1 1    5    7   14 o  218.188   3.4946  160.038   5.1192  162.350   7.1915  157.664   7.2886  219.788   4.8722  216.587   5.0109 3.200531 6.989122 
1 1 1    5    7   15 o  519.484   5.7812  908.825   20.167  921.874   28.487  895.713   28.554  523.235   8.1068  515.733   8.2443 7.502014 11.56242 
1 1 1    5    7   16 o  561.045   6.1815  1061.18   23.286  1085.87   32.956  1036.56   32.908  567.586   8.6459  554.503   8.8369 13.08344 12.36296 
1 1 1    5    7   17 o  280.755   3.9249  265.115   7.3991  271.155   10.480  259.112   10.448  283.948   5.4956  277.562   5.6051 6.385590 7.849775 
1 1 1    5    7   18 o  190.410   4.7449  122.205   6.0645  125.523   8.5302  118.814   8.6236  193.037   6.5800  187.783   6.8382 5.253830 9.489837 
1 1 1    5    7   19 f  125.717   4.6245   53.325   3.8934   54.506   5.3446   51.989   5.6831  127.220   6.2555  124.213   6.8128 3.006523 9.249086 
1 1 1    5    7   20 o  198.673   3.5167  132.825   4.6919  131.997   6.6028  133.669   6.6685  198.049   4.9644  199.298   4.9823 -1.248810 7.033388 
1 1 1    5    7   21 o  414.681   5.2720  581.127   14.613  581.696   21.750  580.659   19.728  414.736   7.8091  414.627   7.0848 0.1096191 10.54408 
1 1 1    5    7   22 o   33.547   6.1474   3.8593   1.4135   5.1195   2.1149   2.8419   1.9002   38.138   8.4769   28.956   8.9052 9.181768 12.29473 
1 1 1    5    7   23 o  261.808   3.9041  230.991   6.8621  222.795   9.6393  239.412   9.7708  257.090   5.5830  266.527   5.4588 -9.437256 7.808251 
1 1 1    5    7   24 o   52.170   5.1295   9.2033   1.7193   6.9289   2.3040   12.061   2.5827   44.575   7.9902   59.766   6.4346 -15.19079 10.25905 
1 1 1    5    7   25 o   55.541   9.4421   10.987   3.4747   12.456   5.1567   9.7651   4.7025   58.915   13.343   52.168   13.363 6.747047 18.88410 
1 1 1    5    7   26 o  191.162   5.2902  125.402   5.9013  120.915   11.612  126.964   6.8521  188.352   9.1803  193.973   5.2601 -5.620316 10.58042 
1 1 1    5    7   27 o  122.462   4.2966   49.692   3.4390   55.243   5.6636   46.450   4.3284  127.682   6.6050  117.243   5.4972 10.43825 8.593300 
1 1 1    5    7   28 o  258.038   5.2470  223.505   8.3240  233.090   15.361  219.520   9.9043  261.312   8.7529  254.763   5.7889 6.548813 10.49405 
1 1 1    5    7   29 o  194.797   4.8903  127.443   5.8683  132.227   10.780  125.428   6.9956  196.962   8.1498  192.633   5.4076 4.328537 9.780661 
1 1 1    5    7   30 o  110.299   6.1649   41.238   4.5666   0.0000   0.0000   41.238   4.5666  ?   ?   110.299   6.1649      ?      ? 
1 1 1    5    7   31 o   87.861   8.6662   26.434   5.1135   0.0000   0.0000   26.434   5.1135  ?   ?    87.861   8.6662      ?      ? 
1 1 1    5    7   32 o   84.466   6.3987   24.042   3.0377   25.570   6.4496   23.606   3.4435   85.582   11.222   83.350   6.1519 2.232124 12.79743 
1 1 1    5    7   33 o  111.683   5.0259   40.060   3.0697   47.397   6.9459   38.280   3.4221  117.063   8.8351  106.302   4.7935 10.76118 10.05173 
1 1 1    5    7   34 o   37.468   8.8366   3.3910   2.0245   8.0976   5.2164   2.5562   2.1967   46.845   14.809   28.090   9.6447 18.75473 17.67317 
1 1 1    5    7   35 o   84.992   5.6955   21.146   2.6092   32.266   6.3214   18.862   2.8646   95.665   9.8394   74.319   5.7396 21.34592 11.39106 
1 1 1    5    8    0 o  142.081   4.4320   68.249   4.2100   68.396   5.9315   68.099   5.9765  142.241   6.2367  141.921   6.2988 -0.000000 0.000000 
1 1 1    5    8    1 o  318.388   4.9516  341.030   9.9788  340.628   12.216  341.837   17.300  318.237   5.7158  318.539   8.0871 -0.3018188 9.903128 
1 1 1    5    8    2 o  351.058   5.2444  413.210   11.664  409.796   14.268  420.090   20.255  349.032   6.0869  353.084   8.5419 -4.051727 10.48874 
1 1 1    5    8    3 o  276.194   5.3266  256.827   9.8800  258.648   13.992  255.017   13.953  277.171   7.5168  275.216   7.5492 1.955475 10.65330 
1 1 1    5    8    4 o  319.587   3.9697  343.495   8.5185  335.788   12.035  351.233   12.059  315.990   5.6711  323.185   5.5562 -7.195251 7.939368 
1 1 1    5    8    5 o  259.410   3.5388  226.275   6.1612  216.458   8.6908  236.196   8.7359  253.746   5.1000  265.074   4.9074 -11.32831 7.077560 
1 1 1    5    8    6 o  392.027   4.5787  516.863   12.055  518.329   17.041  515.396   17.054  392.584   6.4636  391.470   6.4870 1.114471 9.157420 
1 1 1    5    8    7 o  414.479   4.7753  577.678   13.292  582.047   18.803  573.314   18.792  416.048   6.7297  412.911   6.7768 3.136963 9.550574 
1 1 1    5    8    8 o  209.400   3.2871  147.341   4.6220  150.199   6.5411  144.491   6.5319  211.429   4.6067  207.370   4.6903 4.059082 6.574253 
1 1 1    5    8    9 o  216.008   3.9484  155.585   5.4744  152.750   6.7763  160.911   9.2890  213.222   4.7322  218.794   6.3218 -5.571701 7.896762 
1 1 1    5    8   10 o   29.973   6.2996   3.0615   1.3614   3.1769   1.8871   2.9362   1.9659   30.405   8.7625   29.541   9.0531 0.8636284 12.59915 
1 1 1    5    8   11 o  305.837   3.9747  314.391   8.1636  314.882   11.533  313.899   11.557  306.076   5.6108  305.597   5.6311 0.4792786 7.949302 
1 1 1    5    8   12 f  454.779   5.1915  695.791   15.852  713.191   22.402  678.342   22.433  460.485   7.2441  449.073   7.4385 11.41156 10.38310 
1 1 1    5    8   13 o  223.723   5.1424  168.390   7.7259  166.207   10.897  170.597   10.956  222.264   7.3003  225.183   7.2445 -2.919617 10.28478 
1 1 1    5    8   14 o  516.641   8.2536  901.592   28.628  876.111   40.483  927.083   40.490  509.296   11.836  523.986   11.506 -14.69028 16.50728 
1 1 1    5    8   15 o   84.420   3.6908   23.949   2.0918   23.322   2.9147   24.614   3.0038   83.282   5.2113   85.557   5.2278 -2.274620 7.381577 
1 1 1    5    8   16 o  263.652   3.7741  233.745   6.6823  234.250   9.4316  233.236   9.4689  263.939   5.3210  263.365   5.3536 0.5744019 7.548110 
1 1 1    5    8   17 o  354.050   4.4519  422.046   10.585  418.048   14.958  426.057   14.981  352.367   6.3209  355.734   6.2709 -3.366943 8.903821 
1 1 1    5    8   18 o  260.284   5.2224  228.253   9.1249  219.886   12.713  237.145   13.105  255.364   7.4130  265.205   7.3582 -9.841003 10.44489 
1 1 1    5    8   19 o  110.298   4.1496   40.744   2.9525   40.190   3.6816   41.742   4.9423  109.294   5.0159  111.303   6.6119 -2.009102 8.299215 
1 1 1    5    8   20 o   67.085   4.4201   15.514   1.9447   17.386   2.5956   13.119   2.9363   71.838   5.3800   62.331   7.0146 9.506618 8.840208 
1 1 1    5    8   21 f  171.998   3.4436   99.700   3.9738  104.225   5.5986   95.106   5.6411  175.947   4.7381  168.049   4.9985 7.898331 6.887266 
1 1 1    5    8   22 o  362.269   4.7599  442.547   11.542  435.942   15.641  450.443   17.101  359.379   6.4807  365.158   6.9734 -5.778687 9.519858 
1 1 1    5    8   23 o  162.034   4.9634   88.459   5.4010   0.0000   0.0000   88.459   5.4010  ?   ?   162.034   4.9634      ?      ? 
1 1 1    5    8   24 o   80.828   5.7749   23.037   2.7264   20.310   5.2278   24.055   3.1953   77.209   10.082   84.447   5.6343 -7.237885 11.54977 
1 1 1    5    8   25 o  220.990   5.6208  165.609   8.3367  168.110   12.036  163.303   11.559  222.563   8.0524  219.417   7.8442 3.146317 11.24152 
1 1 1    5    8   26 f  120.675   6.2278   50.563   4.9456   40.473   7.1622   59.758   6.8373  108.734   9.8082  132.615   7.6772 -23.88029 12.45550 
1 1 1    5    8   27 o   93.431   5.8392   28.351   3.1711   32.567   6.5420   27.056   3.6255   97.446   9.9966   89.415   6.0376 8.031197 11.67835 
1 1 1    5    8   28 f   80.256   6.1575   19.362   2.9039   27.875   6.1398   16.909   3.2958   89.971   10.162   70.541   6.9571 19.42937 12.31501 
1 1 1    5    8   29 o   92.635   6.1818   30.092   3.3251   27.860   6.5083   30.881   3.8680   89.800   10.792   95.469   6.0329 -5.668411 12.36362 
1 1 1    5    8   30 o   53.553   8.0729   9.7882   2.9034   0.0000   0.0000   9.7882   2.9034  ?   ?    53.553   8.0729      ?      ? 
1 1 1    5    8   31 o  233.665   7.9408  186.542   12.461   0.0000   0.0000  186.542   12.461  ?   ?   233.665   7.9408      ?      ? 
1 1 1    5    8   32 o  176.869   4.4190  105.651   5.2490   0.0000   0.0000  105.651   5.2490  ?   ?   176.869   4.4190      ?      ? 
1 1 1    5    8   33 o   74.807   7.9111   25.204   2.3883   13.510   6.1290   27.297   2.5933   59.763   15.227   89.851   4.2977 -30.08759 15.82220 
1 1 1    5    8   34 f   32.439   8.3997   2.8283   1.6456   3.4525   5.2731   2.7610   1.7321   36.815   14.504   28.062   8.4765 8.753067 16.79930 
1 1 1    5    8   35 o   43.985   7.7457   7.0106   1.6197   6.6137   4.9201   7.0589   1.7153   42.526   14.436   45.445   5.6204 -2.918980 15.49145 
1 1 1    5    9    0 o  233.171   4.9428  183.233   7.7241  181.803   10.900  184.677   10.948  232.253   7.0025  234.089   6.9778 -0.000000 0.000000 
1 1 1    5    9    1 o  298.153   4.5377  301.179   7.7563  303.223   8.9109  294.788   15.755  300.386   4.4172  295.921   7.9278 4.465240 9.075317 
1 1 1    5    9    2 o  154.040   3.5963   77.777   3.1190   76.191   3.5315   83.400   6.6504  150.599   3.4918  157.481   6.2882 -6.881912 7.192623 
1 1 1    5    9    3 o  327.390   4.6766  354.403   8.8592  348.707   10.165  372.396   18.066  322.133   4.6988  332.648   8.0871 -10.51556 9.353126 
1 1 1    5    9    4 o  330.477   5.0310  365.317   10.428  361.786   12.628  372.885   18.487  328.072   5.7317  332.881   8.2698 -4.808472 10.06194 
1 1 1    5    9    5 o  304.693   3.8631  312.020   7.9046  315.462   11.189  308.590   11.168  306.372   5.4382  303.014   5.4883 3.357635 7.726278 
1 1 1    5    9    6 o  631.024   8.2600  1350.94   32.996  1368.53   40.549  1316.46   56.767  637.572   9.4702  624.476   13.536 13.09637 16.51991 
1 1 1    5    9    7 o  206.065   3.2319  142.658   4.4725  142.130   6.2985  143.196   6.3520  205.680   4.5598  206.450   4.5815 -0.7693176 6.463884 
1 1 1    5    9    8 o  421.296   5.8904  599.939   15.803  588.165   26.913  606.135   19.522  417.997   9.5872  424.595   6.8465 -6.598145 11.78084 
1 1 1    5    9    9 o  154.102   3.1245   79.976   3.2242   86.587   4.5445   73.276   4.5750  160.534   4.2153  147.671   4.6132 12.86334 6.249033 
1 1 1    5    9   10 f   98.445   3.1342   32.558   2.0639   32.535   2.7966   32.586   3.0585   98.409   4.2316   98.482   4.6245 -0.7287598E-01 6.268401 
1 1 1    5    9   11 o  561.574   6.1236  1061.90   23.092  1079.83   32.627  1043.91   32.686  566.338   8.5785  556.810   8.7409 9.527161 12.24722 
1 1 1    5    9   12 o  270.308   3.7450  245.577   6.7979  241.335   9.5723  249.894   9.6556  267.952   5.3195  272.665   5.2730 -4.712860 7.490078 
1 1 1    5    9   13 o  192.146   4.2791  123.100   5.1186  121.354   6.1524  127.027   9.2256  190.008   4.8215  194.283   7.0708 -4.275253 8.558207 
1 1 1    5    9   14 o  211.388   5.4515  150.180   7.6780  148.016   10.202  153.007   11.661  209.673   7.2449  213.104   8.1478 -3.430893 10.90297 
1 1 1    5    9   15 f  225.516   3.5329  170.986   5.3499  171.135   7.5102  170.833   7.6230  225.617   4.9566  225.414   5.0356 0.2038269 7.065792 
1 1 1    5    9   16 o  248.982   3.6510  208.538   6.1045  210.827   8.6268  206.241   8.6392  250.354   5.1310  247.611   5.1953 2.743240 7.301957 
1 1 1    5    9   17 f  205.524   4.7491  142.370   6.5450  143.106   9.0240  141.552   9.5069  206.106   6.5195  204.943   6.9074 1.163300 9.498225 
1 1 1    5    9   18 o  182.677   4.6072  112.773   5.6341  120.363   7.8577  104.742   8.0827  189.052   6.1890  176.303   6.8266 12.74901 9.214488 
1 1 1    5    9   19 o  205.059   3.5491  141.602   4.8865  138.147   6.9062  145.066   6.9150  202.547   5.0771  207.571   4.9606 -5.023682 7.098204 
1 1 1    5    9   20 f  159.849   3.4809   86.076   3.7352   88.153   5.2537   83.953   5.3115  161.807   4.8347  157.890   5.0093 3.916855 6.961837 
1 1 1    5    9   21 o  157.654   4.3484   82.686   4.2926   87.132   7.6890   80.674   5.1740  160.557   7.1310  154.752   4.9784 5.804535 8.696885 
1 1 1    5    9   22 o  139.847   4.3988   66.497   3.8512   64.641   6.7643   67.387   4.6846  138.260   7.2851  141.435   4.9320 -3.175583 8.797592 
1 1 1    5    9   23 o  147.577   4.4435   73.290   4.1002   74.168   7.2928   72.884   4.9581  148.078   7.3335  147.075   5.0198 1.003128 8.886987 
1 1 1    5    9   24 o  173.504   4.6264  104.477   5.0185   94.326   8.6533  109.622   6.1603  166.733   7.7280  180.275   5.0883 -13.54189 9.252751 
1 1 1    5    9   25 o  135.370   5.6680   62.292   5.1520   61.679   7.3272   62.891   7.2456  134.694   8.1002  136.046   7.9304 -1.351776 11.33601 
1 1 1    5    9   26 f   68.524   8.0823   16.800   3.5402   20.775   4.9432   12.614   5.0724   77.918   9.4466   59.129   13.117 18.78937 16.16458 
1 1 1    5    9   27 o  101.426   5.8473   40.228   2.9081   27.591   6.5434   43.338   3.2463   89.474   10.890  113.377   4.2635 -23.90297 11.69454 
1 1 1    5    9   28 f  189.752   4.6807  119.552   4.8174  126.500   10.760  117.810   5.3875  192.585   8.3197  186.919   4.2919 5.666763 9.361444 
1 1 1    5    9   29 o  156.117   4.4421   82.242   4.6573   0.0000   0.0000   82.242   4.6573  ?   ?   156.117   4.4421      ?      ? 
1 1 1    5    9   30 f   46.974   8.9547   7.8031   2.7218   0.0000   0.0000   7.8031   2.7218  ?   ?    46.974   8.9547      ?      ? 
1 1 1    5    9   31 o   57.835   6.8383   12.108   2.4843   10.177   3.9204   13.404   3.2113   53.060   11.346   62.611   7.6374 -9.550709 13.67668 
1 1 1    5    9   32 o   35.923   8.9707   3.4078   2.0974   5.8469   5.3568   2.9662   2.2794   42.096   15.014   29.750   9.8218 12.34638 17.94133 
1 1 1    5    9   33 o   57.836   8.1164   12.632   2.2851   11.096   5.6772   12.929   2.4962   54.084   15.069   61.589   6.0351 -7.504745 16.23290 
1 1 1    5    9   34 o   37.212   8.9779   3.9387   2.1059   6.5620   5.3579   3.4594   2.2902   43.069   15.047   31.355   9.7985 11.71414 17.95590 
1 1 1    5   10    0 o  200.907   4.7731  136.089   6.4231  135.510   9.1215  136.660   9.0463  200.476   6.7927  201.338   6.7073 -0.000000 0.000000 
1 1 1    5   10    1 o  184.243   4.1622  117.099   4.8141  123.197   5.9331  105.347   8.2362  191.485   4.6138  177.001   6.9288 14.48349 8.324325 
1 1 1    5   10    2 o  179.536   3.7852  108.642   3.8104  108.904   4.3307  107.745   8.0183  180.057   3.5814  179.015   6.6696 1.042023 7.570358 
1 1 1    5   10    3 o  270.816   4.3102  245.558   6.6684  244.693   7.6286  248.358   13.730  269.882   4.2090  271.750   7.5231 -1.868011 8.620466 
1 1 1    5   10    4 o   94.930   4.3037   31.389   2.2993   32.374   2.6376   28.273   4.6928   98.169   4.0008   91.692   7.6210 6.477737 8.607343 
1 1 1    5   10    5 o  469.692   5.4663  742.878   17.171  731.230   25.359  752.741   23.335  466.252   8.0987  473.133   7.3439 -6.880890 10.93263 
1 1 1    5   10    6 f  551.169   5.9801  1022.32   22.135  1025.02   31.294  1019.63   31.314  551.898   8.4432  550.441   8.4709 1.457153 11.96015 
1 1 1    5   10    7 o  220.929   3.4543  164.082   5.1148  163.103   7.4621  164.949   7.0245  220.302   5.0437  221.556   4.7211 -1.254547 6.908522 
1 1 1    5   10    8 o  410.636   4.7544  566.916   13.111  561.940   18.503  571.934   18.581  408.825   6.7391  412.447   6.7084 -3.621948 9.508848 
1 1 1    5   10    9 o  139.387   4.2273   67.010   3.4998   69.076   4.1207   61.660   6.6299  143.384   4.2793  135.390   7.2917 7.994339 8.454695 
1 1 1    5   10   10 o  131.133   3.1373   57.816   2.7603   60.728   3.9066   54.914   3.9008  134.434   4.3270  127.833   4.5438 6.601669 6.274523 
1 1 1    5   10   11 o   77.740   3.4631   20.301   1.8076   20.899   2.5896   19.733   2.5242   78.856   4.8899   76.624   4.9053 2.232086 6.926260 
1 1 1    5   10   12 f  228.770   3.6912  175.743   5.6428  173.768   7.5901  178.183   8.4373  227.349   4.9712  230.191   5.4579 -2.841248 7.382486 
1 1 1    5   10   13 o   65.225   3.5633   14.304   1.5535   14.311   2.0984   14.296   2.3110   65.246   4.7890   65.205   5.2775 0.4113007E-01 7.126506 
1 1 1    5   10   14 o  161.217   5.0773   87.415   5.4939   90.300   7.9375   84.762   7.6118  163.766   7.2171  158.669   7.1434 5.097260 10.15458 
1 1 1    5   10   15 o  236.760   5.3390  188.921   8.4763  175.170   11.855  203.303   12.124  227.924   7.7448  245.596   7.3509 -17.67247 10.67794 
1 1 1    5   10   16 o  161.641   4.3606   88.158   4.7244   92.319   6.5913   83.762   6.7751  165.589   5.9272  157.693   6.3975 7.895447 8.721244 
1 1 1    5   10   17 o  141.731   4.4341   67.596   4.2093   66.884   5.7342   68.428   6.1986  140.936   6.0584  142.525   6.4761 -1.588928 8.868140 
1 1 1    5   10   18 o   70.286   4.7193   16.702   2.1360   16.545   3.5592   16.790   2.6704   69.979   7.5736   70.593   5.6328 -0.6141663 9.438602 
1 1 1    5   10   19 o  221.731   4.7013  166.940   6.4067  163.424   11.655  168.462   7.6692  219.816   7.8954  223.646   5.1061 -3.830551 9.402664 
1 1 1    5   10   20 o  319.419   5.3740  345.450   10.721  344.431   19.034  345.923   12.974  318.632   8.8949  320.206   6.0334 -1.573730 10.74808 
1 1 1    5   10   21 o   83.759   6.0807   26.029   2.7728   19.892   5.6385   27.986   3.1844   76.381   10.992   91.136   5.2029 -14.75552 12.16147 
1 1 1    5   10   22 o   97.933   4.3020   33.299   2.7243   28.352   4.2914   36.638   3.5260   91.588   6.9769  104.279   5.0349 -12.69035 8.603965 
1 1 1    5   10   23 o  108.266   4.9727   41.425   3.1791   35.937   5.9683   43.598   3.7564  102.814   8.6439  113.718   4.9187 -10.90383 9.945350 
1 1 1    5   10   24 o   71.795   4.7477   16.893   2.2527   21.071   3.5806   14.156   2.8980   78.908   6.7568   64.683   6.6715 14.22550 9.495474 
1 1 1    5   10   25 f  213.239   4.5062  153.891   5.3778  154.081   11.355  153.837   6.1061  212.834   7.9442  213.644   4.2558 -0.8103485 9.012349 
1 1 1    5   10   26 o  163.527   4.7518   91.770   4.8491   87.496   8.5187   93.819   5.8979  160.382   7.9091  166.672   5.2691 -6.290482 9.503535 
1 1 1    5   10   27 o  222.686   4.6697  169.153   5.8791  166.475   12.179  169.967   6.7131  220.912   8.2093  224.460   4.4534 -3.547638 9.339458 
1 1 1    5   10   28 o  160.301   4.6423   89.170   4.1600   83.647   8.6458   90.834   4.7454  156.510   8.2256  164.092   4.3062 -7.581833 9.284622 
1 1 1    5   10   29 o   53.166   8.4057   9.6618   3.0012   0.0000   0.0000   9.6618   3.0012  ?   ?    53.166   8.4057      ?      ? 
1 1 1    5   10   30 o  201.848   5.4081  137.939   7.3310   0.0000   0.0000  137.939   7.3310  ?   ?   201.848   5.4081      ?      ? 
1 1 1    5   10   31 o  109.877   5.5004   41.889   3.4963   40.017   6.9410   42.525   4.0472  107.700   9.5965  112.055   5.3782 -4.354530 11.00076 
1 1 1    5   10   32 o   32.567   7.4590   3.7281   1.9255   1.6901   3.3259   4.7555   2.3614   28.779   11.461   36.354   9.5490 -7.575068 14.91793 
1 1 1    5   10   33 o   91.361   6.4150   31.701   2.8995   25.086   6.6837   33.234   3.2181   83.767   11.881   98.955   4.8424 -15.18861 12.82994 
1 1 1    5   10   34 o   76.363   6.2572   18.904   2.4635   22.995   6.0302   18.085   2.6990   79.961   11.230   72.765   5.5231 7.195679 12.51432 
1 1 1    5   11    0 o  113.619   4.9278   43.858   3.7261   42.204   5.2279   45.566   5.3121  111.401   7.0526  115.837   6.8841 -0.000000 0.000000 
1 1 1    5   11    1 o  236.617   4.4449  189.791   6.6200  192.781   8.0951  183.754   11.502  239.508   5.0328  233.726   7.3279 5.782852 8.889729 
1 1 1    5   11    2 o  361.540   5.0961  438.879   10.595  438.142   12.163  441.196   21.570  361.073   5.0158  362.007   8.8725 -0.9340820 10.19215 
1 1 1    5   11    3 o  284.296   4.4812  273.030   7.2517  274.165   8.2987  269.361   14.915  285.654   4.3259  282.938   7.8493 2.715485 8.962410 
1 1 1    5   11    4 o  258.875   4.2456  222.157   6.2570  219.453   7.1319  231.192   13.038  255.578   4.1552  262.173   7.4051 -6.594498 8.491218 
1 1 1    5   11    5 o  278.601   4.6327  258.313   8.0351  254.047   9.6527  267.940   14.500  274.954   5.2275  282.248   7.6498 -7.294769 9.265316 
1 1 1    5   11    6 o  552.113   7.4910  1034.06   25.943  1047.12   31.601  1007.07   45.434  557.834   8.4352  546.393   12.382 11.44104 14.98198 
1 1 1    5   11    7 f   81.281   3.2535   22.141   1.7725   21.292   2.4172   23.129   2.6069   79.601   4.5218   82.960   4.6791 -3.359589 6.506939 
1 1 1    5   11    8 o  333.861   4.1380  374.777   9.2770  378.751   13.087  370.762   13.153  335.643   5.8058  332.078   5.8978 3.565399 8.275938 
1 1 1    5   11    9 o  278.487   4.8020  262.523   8.2885  256.551   14.857  265.221   9.9873  276.079   8.0130  280.895   5.2943 -4.816742 9.604073 
1 1 1    5   11   10 o  279.274   3.7519  262.182   7.0351  254.180   9.8769  270.422   10.023  274.947   5.3491  283.601   5.2625 -8.654541 7.503790 
1 1 1    5   11   11 o  124.344   3.0898   51.958   2.5799   51.186   3.6185   52.755   3.6794  123.406   4.3661  125.282   4.3732 -1.876602 6.179614 
1 1 1    5   11   12 o  309.991   4.0325  323.346   8.3898  335.178   11.838  311.404   11.892  315.703   5.5834  304.280   5.8197 11.42233 8.064960 
1 1 1    5   11   13 o  107.698   3.2635   39.019   2.3584   40.782   3.3323   37.248   3.3384  110.141   4.5051  105.255   4.7228 4.886391 6.526929 
1 1 1    5   11   14 o   82.932   4.8772   23.064   2.3510   22.951   2.7111   23.406   4.7204   82.600   4.8874   83.264   8.4417 -0.6644592 9.754413 
1 1 1    5   11   15 o  157.904   7.1174   84.043   7.5476   0.0000   0.0000   84.043   7.5476  ?   ?   157.904   7.1174      ?      ? 
1 1 1    5   11   16 o  292.987   7.7885  289.629   15.325   0.0000   0.0000  289.629   15.325  ?   ?   292.987   7.7885      ?      ? 
1 1 1    5   11   17 o  234.353   5.1796  185.680   8.1308  183.162   11.890  187.892   11.143  232.805   7.6052  235.901   7.0338 -3.096390 10.35922 
1 1 1    5   11   18 o   85.706   4.9528   26.058   2.6053   21.524   4.5220   28.310   3.1876   79.734   8.4449   91.678   5.1773 -11.94482 9.905554 
1 1 1    5   11   19 o   69.899   7.0151   18.643   2.5605   13.839   5.2032   20.178   2.9413   62.441   12.837   77.357   5.6617 -14.91648 14.03024 
1 1 1    5   11   20 o  258.981   5.0212  228.236   8.1215  222.251   14.334  231.066   9.8564  256.156   8.3321  261.806   5.6059 -5.650665 10.04243 
1 1 1    5   11   21 o   82.510   5.8443   23.388   2.6811   22.498   5.6537   23.647   3.0453   81.268   10.359   83.753   5.4142 -2.484528 11.68854 
1 1 1    5   11   22 o  206.737   4.7478  149.217   6.0217  132.666   10.696  156.896   7.2860  197.749   8.0544  215.725   5.0292 -17.97629 9.495534 
1 1 1    5   11   23 o   34.333   8.0327   3.9048   1.9554   2.7387   4.2264   4.2225   2.2057   34.041   13.106   34.624   9.2919 -0.5826874 16.06533 
1 1 1    5   11   24 o  143.789   4.6920   71.397   4.1032   66.791   7.5029   73.363   4.9010  140.134   7.9725  147.445   4.9495 -7.310440 9.383932 
1 1 1    5   11   25 o  132.094   4.9405   60.579   4.0149   55.657   7.1608   62.836   4.8486  127.799   8.3434  136.389   5.2935 -8.590546 9.880976 
1 1 1    5   11   26 o   80.730   6.9774   22.457   3.7089   17.076   5.1111   28.443   5.3905   70.297   10.826   91.162   8.8048 -20.86534 13.95481 
1 1 1    5   11   27 o  200.046   5.4372  136.117   7.2993  130.600   10.099  142.151   10.562  195.812   7.6797  204.281   7.6989 -8.468933 10.87434 
1 1 1    5   11   28 o  124.101   4.7085   52.002   3.9242   0.0000   0.0000   52.002   3.9242  ?   ?   124.101   4.7085      ?      ? 
1 1 1    5   11   29 o  139.331   5.1890   65.659   4.8554   0.0000   0.0000   65.659   4.8554  ?   ?   139.331   5.1890      ?      ? 
1 1 1    5   11   30 o  140.551   5.0187   67.477   4.3476   67.122   7.8907   67.632   5.2097  139.848   8.4017  141.255   5.4918 -1.407684 10.03733 
1 1 1    5   11   31 o   87.138   6.2733   25.605   3.1755   27.655   6.4487   24.949   3.6485   88.749   10.820   85.527   6.3522 3.222145 12.54657 
1 1 1    5   11   32 o  129.572   5.1768   56.479   3.4402   59.528   8.2316   55.833   3.7868  130.722   9.3765  128.422   4.3908 2.300323 10.35366 
1 1 1    5   11   33 f   24.997   6.6822   1.7304   1.3577   0.8764   3.0313   1.9447   1.5186   25.811   10.692   24.183   8.0184 1.627022 13.36437 
1 1 1    5   12    0 o   79.606   6.1714   22.115   3.1810   20.015   4.4970   24.219   4.5003   75.510   9.2380   83.701   8.1857 -0.000000 0.000000 
1 1 1    5   12    1 o  299.085   4.5532  297.587   7.8192  294.663   8.9524  306.993   16.057  296.128   4.5016  302.041   7.9159 -5.912933 9.106355 
1 1 1    5   12    2 o  256.998   4.2798  220.702   6.2726  219.492   7.1669  224.662   12.967  255.590   4.1754  258.406   7.4721 -2.815918 8.559572 
1 1 1    5   12    3 o  155.352   3.8849   80.436   3.2943   79.944   3.6980   82.329   7.2507  154.261   3.5696  156.443   6.9013 -2.181427 7.769823 
1 1 1    5   12    4 o  198.613   4.0073  132.644   4.4206  132.663   5.0024  132.575   9.4439  198.714   3.7485  198.512   7.0839 0.2012482 8.014524 
1 1 1    5   12    5 o   94.287   4.5100   30.161   2.3145   30.353   2.6037   29.441   5.0531   95.047   4.0790   93.527   8.0451 1.519554 9.020085 
1 1 1    5   12    6 o  663.817   7.0180  1485.02   31.286  1484.64   44.212  1485.41   44.278  663.732   9.9188  663.902   9.9311 -0.1695557 14.03596 
1 1 1    5   12    7 o  244.546   3.4561  200.990   5.6757  198.827   7.9707  203.214   8.0837  243.213   4.8800  245.880   4.8955 -2.667618 6.912295 
1 1 1    5   12    8 o  242.669   3.4443  197.815   5.6107  190.105   7.8207  205.993   8.0538  237.799   4.8971  247.540   4.8447 -9.740738 6.888612 
1 1 1    5   12    9 o  233.877   3.4307  183.868   5.3880  182.301   7.5612  185.485   7.6798  232.865   4.8350  234.888   4.8685 -2.023056 6.861435 
1 1 1    5   12   10 o  513.128   5.6734  886.916   19.550  891.779   27.584  882.008   27.712  514.550   7.9825  511.707   8.0642 2.842896 11.34685 
1 1 1    5   12   11 o  280.086   4.8455  263.878   8.4083  264.665   15.180  263.529   10.099  280.249   8.0657  279.924   5.3722 0.3252869 9.691035 
1 1 1    5   12   12 o   88.644   4.8226   24.242   2.3994   30.644   5.3239   22.610   2.6878   95.299   8.3186   81.989   4.8815 13.30976 9.645142 
1 1 1    5   12   13 o  113.740   4.6484   45.664   3.0053   39.653   5.9822   47.694   3.4758  108.387   8.2184  119.092   4.3459 -10.70463 9.296726 
1 1 1    5   12   14 o  141.961   4.4497   67.693   3.7330   68.242   7.2973   67.499   4.3445  142.251   7.6386  141.671   4.5663 0.5797272 8.899384 
1 1 1    5   12   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   16 o  177.103   6.2646  105.798   7.4510   0.0000   0.0000  105.798   7.4510  ?   ?   177.103   6.2646      ?      ? 
1 1 1    5   12   17 o  112.576   4.2462   41.719   2.8739   45.020   5.5555   40.513   3.3581  115.445   7.1656  109.708   4.5579 5.736794 8.492356 
1 1 1    5   12   18 o  183.770   4.2346  116.553   4.3413  109.196   9.0585  118.747   4.9463  179.675   7.5071  187.865   3.9205 -8.189743 8.469204 
1 1 1    5   12   19 o  189.068   4.1733  117.437   4.4168  126.294   9.4951  114.991   4.9895  193.273   7.3153  184.863   4.0190 8.409790 8.346617 
1 1 1    5   12   20 o   85.914   5.3136   23.424   2.5658   27.869   5.6076   22.247   2.8855   90.585   9.2179   81.243   5.2886 9.341850 10.62728 
1 1 1    5   12   21 o   74.119   5.5093   16.186   2.0685   22.576   5.3681   15.071   2.2416   81.375   9.8228   66.863   4.9919 14.51187 11.01851 
1 1 1    5   12   22 o   59.306   4.8235   12.109   1.6739   11.470   3.2663   12.337   1.9493   58.113   8.3693   60.500   4.7977 -2.387104 9.646976 
1 1 1    5   12   23 o   56.046   6.9035   10.421   1.9575   11.815   4.6798   10.125   2.1550   57.370   12.500   54.722   5.8640 2.648155 13.80702 
1 1 1    5   12   24 o  168.756   4.5203  100.120   4.1814   90.106   8.8337  103.011   4.7469  162.669   8.0863  174.843   4.0427 -12.17392 9.040530 
1 1 1    5   12   25 o  169.046   4.3620   93.281   4.1040  103.324   8.9470   90.605   4.6185  174.179   7.6487  163.914   4.1956 10.26552 8.723915 
1 1 1    5   12   26 o  138.829   4.8062   64.490   4.0410   67.576   7.6586   63.299   4.7572  140.787   8.1001  136.872   5.1754 3.915421 9.612336 
1 1 1    5   12   27 o  149.954   4.9000   77.047   4.5548   74.718   8.1336   78.111   5.4977  147.938   8.1867  151.970   5.3868 -4.032013 9.799984 
1 1 1    5   12   28 o  110.262   5.4764   41.146   4.0552   0.0000   0.0000   41.146   4.0552  ?   ?   110.262   5.4764      ?      ? 
1 1 1    5   12   29 o  122.506   5.1454   50.809   4.2332   0.0000   0.0000   50.809   4.2332  ?   ?   122.506   5.1454      ?      ? 
1 1 1    5   12   30 o  148.127   4.8326   75.895   4.4843   71.910   7.8010   77.862   5.4802  144.736   8.0257  151.517   5.3857 -6.781158 9.665245 
1 1 1    5   12   31 o   68.781   5.7678   16.224   2.5643   16.590   4.2627   16.016   3.2100   69.152   9.1788   68.409   6.9871 0.7432098 11.53564 
1 1 1    5   12   32 o  108.084   5.4470   40.799   3.6108   39.156   6.5345   41.521   4.3323  105.867   9.1909  110.300   5.8486 -4.434074 10.89397 
1 1 1    5   12   33 f  102.109   5.7292   36.095   3.5076   36.876   6.6875   35.798   4.1197  102.025   9.7603  102.194   6.0027 -0.1690903 11.45850 
1 1 1    5   13    0 o  179.567   4.9132  108.829   5.8958  100.999   8.2435  117.029   8.4357  172.902   7.1269  186.232   6.7651 -0.000000 0.000000 
1 1 1    5   13    1 o  262.020   4.4488  233.239   6.5359  235.178   7.4398  226.683   13.681  264.550   4.1876  259.489   7.8506 5.061249 8.897644 
1 1 1    5   13    2 o  460.294   6.5127  716.696   18.943  721.994   23.203  706.108   32.803  463.143   7.4598  457.445   10.678 5.697937 13.02547 
1 1 1    5   13    3 o  155.759   4.2731   80.631   4.2004   78.832   5.1012   84.419   7.4023  153.136   4.9603  158.383   6.9593 -5.247284 8.546159 
1 1 1    5   13    4 o  366.666   5.5952  453.496   12.935  454.805   15.791  450.824   22.551  367.664   6.3953  365.667   9.1830 1.996765 11.19045 
1 1 1    5   13    5 o  151.789   5.0306   77.604   5.1252   75.068   7.2774   80.099   7.2191  149.320   7.2572  154.258   6.9686 -4.938324 10.06122 
1 1 1    5   13    6 o  432.409   7.2086  631.155   20.933  636.001   29.642  626.335   29.565  434.070   10.169  430.747   10.220 3.322540 14.41720 
1 1 1    5   13    7 o   95.129   4.6116   29.390   2.3971   32.293   5.3575   28.663   2.6804   97.909   8.1479   92.349   4.3219 5.560326 9.223180 
1 1 1    5   13    8 o  373.850   5.5521  466.473   13.001  482.650   23.178  459.047   15.705  378.333   9.1225  369.367   6.3310 8.966339 11.10413 
1 1 1    5   13    9 o  216.522   4.2936  156.578   5.7728  160.869   10.442  154.689   6.9279  218.555   7.1140  214.488   4.8096 4.066864 8.587262 
1 1 1    5   13   10 f  149.077   4.1805   70.576   3.7205   84.140   7.4325   66.041   4.2977  158.017   7.0038  140.136   4.5666 17.88132 8.361084 
1 1 1    5   13   11 o  126.472   4.4964   54.972   3.2653   51.759   6.5490   56.035   3.7669  123.857   7.8734  129.087   4.3452 -5.229996 8.992830 
1 1 1    5   13   12 o  172.044   4.1038   98.846   3.8280  100.988   8.4958   98.300   4.2879  173.078   7.3092  171.010   3.7336 2.068054 8.207583 
1 1 1    5   13   13 f  321.000   4.8833  341.884   8.9010  357.607   18.629  337.233   10.132  325.383   8.5251  316.616   4.7653 8.766174 9.766552 
1 1 1    5   13   14 o  126.597   4.1664   53.916   3.5422   0.0000   0.0000   53.916   3.5422  ?   ?   126.597   4.1664      ?      ? 
1 1 1    5   13   15 o  195.748   6.6217  129.325   8.7047   0.0000   0.0000  129.325   8.7047  ?   ?   195.748   6.6217      ?      ? 
1 1 1    5   13   16 o   89.992   4.9240   25.538   2.6278   31.290   5.3324   23.693   3.0200   96.132   8.2596   83.852   5.3629 12.28006 9.847927 
1 1 1    5   13   17 o  204.564   4.2837  146.306   4.9302  131.686   10.056  150.932   5.6567  197.326   7.5884  211.803   3.9768 -14.47609 8.567345 
1 1 1    5   13   18 o   71.205   4.6919   16.277   1.7200   18.477   4.1858   15.830   1.8866   73.825   8.4427   68.584   4.0961 5.240891 9.383852 
1 1 1    5   13   19 o  242.572   4.7402  200.680   7.1350  193.744   12.714  203.870   8.6205  239.194   7.9145  245.950   5.2191 -6.755493 9.480415 
1 1 1    5   13   20 o  115.531   4.8273   47.357   3.3152   40.299   6.1248   50.282   3.9428  108.924   8.3729  122.138   4.8068 -13.21443 9.654586 
1 1 1    5   13   21 f  175.167   4.3115  101.668   4.1146  107.114   9.1335  100.281   4.6087  177.745   7.6515  172.588   3.9763 5.156799 8.623054 
1 1 1    5   13   22 f  133.176   4.1055   59.001   3.1023   61.771   6.4977   58.183   3.5308  134.931   7.1706  131.421   4.0005 3.509705 8.211050 
1 1 1    5   13   23 o  202.937   4.3771  137.208   4.9742  143.503   10.609  135.434   5.6316  205.421   7.6900  200.454   4.1834 4.966873 8.754247 
1 1 1    5   13   24 o   32.395   7.7490   3.3311   1.6493   2.5441   4.2378   3.4716   1.7904   33.444   13.054   31.345   8.3539 2.099245 15.49803 
1 1 1    5   13   25 o   50.611   7.2427   12.514   1.8714   3.3634   4.5888   14.340   2.0496   36.036   13.708   65.186   4.6820 -29.15005 14.48546 
1 1 1    5   13   26 o  255.999   4.9379  224.949   7.0314  218.721   14.850  226.749   7.9831  252.817   8.7461  259.181   4.5864 -6.364777 9.875718 
1 1 1    5   13   27 o  181.578   5.3660  111.538   6.5435   0.0000   0.0000  111.538   6.5435  ?   ?   181.578   5.3660      ?      ? 
1 1 1    5   13   28 o  127.009   5.0755   54.582   4.3292   0.0000   0.0000   54.582   4.3292  ?   ?   127.009   5.0755      ?      ? 
1 1 1    5   13   29 o   47.956   7.4542   9.9749   1.7447   4.9562   4.6963   10.779   1.8792   39.469   14.060   56.443   4.9577 -16.97365 14.90848 
1 1 1    5   13   30 o   57.254   7.4842   12.030   2.3521   10.986   4.8651   12.348   2.6870   54.366   13.409   60.142   6.6527 -5.775364 14.96844 
1 1 1    5   13   31 o   40.447   7.7362   6.1195   1.7273   4.3171   4.8067   6.3868   1.8509   37.683   14.097   43.212   6.3781 -5.528545 15.47240 
1 1 1    5   13   32 o   22.538   6.4892   0.7922   1.5590   0.0000   2.4170   1.3566   2.0400   21.522   9.2587   23.554   9.0947 -2.031458 12.97835 
1 1 1    5   14    0 o   22.452   7.7391   2.2048   1.0506   0.0000   0.0000   2.2048   1.0506   22.452   7.7391   22.452   7.7391 -0.000000 0.000000 
1 1 1    5   14    1 o  437.544   5.8728  642.733   16.267  638.253   19.890  651.784   28.271  435.490   6.8009  439.598   9.5762 -4.108429 11.74550 
1 1 1    5   14    2 o  549.615   8.4617  1020.58   31.217  1046.24   45.022  996.817   43.323  556.236   12.052  542.994   11.880 13.24207 16.92340 
1 1 1    5   14    3 f  210.197   4.0132  150.464   5.5451  158.999   7.2632  138.538   8.5855  217.472   4.9732  202.923   6.3000 14.54950 8.026368 
1 1 1    5   14    4 f  362.502   4.4389  442.172   10.799  441.259   15.545  443.023   15.014  362.127   6.3921  362.877   6.1609 -0.7500916 8.877803 
1 1 1    5   14    5 o  449.100   5.1562  679.484   15.544  668.143   22.196  690.401   21.776  445.397   7.4204  452.802   7.1612 -7.404724 10.31239 
1 1 1    5   14    6 o  232.400   3.5737  181.347   5.5672  186.212   8.1685  177.127   7.6078  235.297   5.1693  229.502   4.9360 5.795029 7.147447 
1 1 1    5   14    7 o   87.379   4.8346   27.741   1.9046   23.064   5.0386   28.520   2.0572   82.635   9.0794   92.124   3.3252 -9.489059 9.669120 
1 1 1    5   14    8 o  231.024   4.4750  180.840   6.3201  177.188   11.610  182.378   7.5344  229.205   7.5424  232.842   4.8183 -3.637344 8.950066 
1 1 1    5   14    9 o   85.952   4.5272   21.883   1.8677   29.409   5.1525   20.745   2.0040   93.347   8.2191   78.557   3.7985 14.79047 9.054451 
1 1 1    5   14   10 o  289.698   4.7032  286.182   7.6380  276.453   15.962  289.072   8.6985  286.202   8.3045  293.195   4.4177 -6.994049 9.406433 
1 1 1    5   14   11 o  247.717   4.4593  210.392   6.1092  200.262   12.960  213.286   6.9272  243.580   7.9227  251.854   4.0956 -8.273499 8.918694 
1 1 1    5   14   12 o   51.973   6.7910   10.525   1.4569   7.7966   4.2252   10.893   1.5521   47.040   12.960   56.907   4.0613 -9.867340 13.58191 
1 1 1    5   14   13 o  244.678   4.9083  201.593   8.0652   0.0000   0.0000  201.593   8.0652  ?   ?   244.678   4.9083      ?      ? 
1 1 1    5   14   14 o   67.240   4.6155   15.220   2.0842   0.0000   0.0000   15.220   2.0842  ?   ?    67.240   4.6155      ?      ? 
1 1 1    5   14   15 f  158.140   4.3538   86.304   4.0000   80.541   7.8629   88.316   4.6462  154.296   7.5881  161.984   4.2710 -7.688629 8.707552 
1 1 1    5   14   16 o  157.028   4.4572   82.812   4.2766   84.153   7.9332   82.263   5.0776  157.762   7.4877  156.294   4.8375 1.467712 8.914467 
1 1 1    5   14   17 o  115.608   4.3783   47.956   2.6802   40.508   5.8334   49.949   3.0175  109.364   7.9424  121.852   3.6875 -12.48737 8.756665 
1 1 1    5   14   18 o  304.446   4.8273  309.505   8.3945  320.430   17.368  306.175   9.5889  307.400   8.4132  301.492   4.7359 5.907562 9.654529 
1 1 1    5   14   19 o  182.943   4.6814  117.509   5.1616  103.284   9.4157  123.620   6.1716  174.399   8.0393  191.488   4.7991 -17.08838 9.362767 
1 1 1    5   14   20 o   59.516   6.1686   13.181   2.0854   10.182   3.8099   14.464   2.4919   53.581   10.958   65.451   5.6692 -11.87033 12.33721 
1 1 1    5   14   21 f  149.376   4.4749   78.741   3.6294   70.065   7.7443   81.183   4.1085  143.508   8.0355  155.243   3.9408 -11.73514 8.949780 
1 1 1    5   14   22 f   90.455   3.7948   25.150   2.1366   34.532   4.0493   21.530   2.5153  101.024   5.9684   79.886   4.6884 21.13839 7.589665 
1 1 1    5   14   23 f  173.069   4.4651  102.081   4.2582  100.620   9.1475  102.485   4.8112  171.794   7.9287  174.344   4.1092 -2.550583 8.930277 
1 1 1    5   14   24 f  208.859   4.5953  147.932   5.3288  147.841   11.369  147.957   6.0325  208.250   8.1289  209.469   4.2883 -1.218307 9.190654 
1 1 1    5   14   25 o  122.754   4.7110   49.725   3.0907   53.568   7.0692   48.817   3.4366  125.205   8.4073  120.303   4.2536 4.901878 9.422089 
1 1 1    5   14   26 f  137.863   4.2538   62.332   3.2715   68.219   7.0892   60.739   3.6877  141.521   7.4591  134.204   4.0916 7.317001 8.507579 
1 1 1    5   14   27 o   77.484   8.8468   20.618   4.6035   0.0000   0.0000   20.618   4.6035  ?   ?    77.484   8.8468      ?      ? 
1 1 1    5   14   28 o  194.633   4.8276  127.292   5.7739  133.168   10.669  124.858   6.8663  197.245   8.0543  192.021   5.3245 5.224136 9.655147 
1 1 1    5   14   29 o   29.101   7.9833   2.0837   1.9018   1.6824   4.3076   2.1808   2.1196   31.531   12.869   26.671   9.4516 4.859659 15.96660 
1 1 1    5   14   30 o   35.016   8.6771   4.0402   2.3992   3.4387   4.4524   4.2863   2.8480   35.209   13.476   34.823   10.934 0.3860550 17.35420 
1 1 1    5   14   31 f   44.446   8.1718   6.4692   2.1225   9.2152   4.6142   5.7322   2.3905   49.191   13.540   39.702   9.1529 9.488846 16.34357 
1 1 1    5   15    0 o  606.758   9.1717  1240.94   37.354   0.0000   0.0000  1240.94   37.354  606.758   9.1717  606.758   9.1717 -0.000000 0.000000 
1 1 1    5   15    1 o  248.074   3.6147  206.138   6.0061  219.553   8.8993  194.916   8.1392  255.446   5.1876  240.702   5.0351 14.74438 7.229356 
1 1 1    5   15    2 f  227.869   3.4919  173.978   5.3278  183.473   7.9124  166.103   7.2062  233.524   5.0453  222.213   4.8288 11.31107 6.983727 
1 1 1    5   15    3 o   98.702   4.2536   31.182   2.4606   36.159   5.0315   29.618   2.8210  103.560   7.2345   93.844   4.4761 9.715668 8.507298 
1 1 1    5   15    4 f   62.024   5.5459   12.864   1.8976   13.183   4.1144   12.778   2.1387   62.424   9.8144   61.625   5.1677 0.7988052 11.09183 
1 1 1    5   15    5 o  372.189   6.3109  467.706   15.754  473.209   22.918  462.777   21.693  374.213   9.1194  370.164   8.7262 4.049042 12.62184 
1 1 1    5   15    6 o  140.112   4.3965   66.348   4.0300   65.045   6.4430   67.185   5.1650  138.931   6.9056  141.294   5.4432 -2.362701 8.792912 
1 1 1    5   15    7 o  246.779   6.7740  205.190   11.227   0.0000   0.0000  205.190   11.227  ?   ?   246.779   6.7740      ?      ? 
1 1 1    5   15    8 f  145.245   5.1119   70.986   4.9863   0.0000   0.0000   70.986   4.9863  ?   ?   145.245   5.1119      ?      ? 
1 1 1    5   15    9 o  134.779   3.8749   61.086   3.5073   0.0000   0.0000   61.086   3.5073  ?   ?   134.779   3.8749      ?      ? 
1 1 1    5   15   10 o   82.283   4.7660   22.027   2.0117   24.149   4.8794   21.592   2.2081   84.452   8.6032   80.113   4.1041 4.338615 9.532024 
1 1 1    5   15   11 o   29.050   7.3621   1.7342   1.0944   3.8962   4.0155   1.5607   1.1375   36.374   12.996   21.727   6.9206 14.64608 14.72422 
1 1 1    5   15   12 f   29.808   5.9592   3.1020   1.1512   0.0000   0.0000   3.1020   1.1512  ?   ?    29.808   5.9592      ?      ? 
1 1 1    5   15   13 o  113.048   4.1803   43.011   3.1737   0.0000   0.0000   43.011   3.1737  ?   ?   113.048   4.1803      ?      ? 
1 1 1    5   15   14 o  150.429   4.2547   76.153   4.2982   0.0000   0.0000   76.153   4.2982  ?   ?   150.429   4.2547      ?      ? 
1 1 1    5   15   15 o  133.399   4.1000   57.235   2.9135   64.702   6.7785   55.543   3.2268  138.309   7.2978  128.489   3.7395 9.819168 8.200086 
1 1 1    5   15   16 o  168.061   4.4379   95.439   4.6046   95.107   8.3486   95.583   5.5202  167.676   7.4140  168.447   4.8797 -0.7710571 8.875747 
1 1 1    5   15   17 o   42.985   6.5429   6.8942   1.8410   4.2986   2.9180   8.6106   2.3729   35.522   11.054   50.448   7.0040 -14.92594 13.08578 
1 1 1    5   15   18 o  162.567   4.1697   89.693   3.7346   88.486   8.0334   90.025   4.2181  161.596   7.4024  163.538   3.8407 -1.941208 8.339482 
1 1 1    5   15   19 o  221.150   4.7559  170.914   6.4561  152.221   11.460  179.606   7.8143  211.591   8.0645  230.709   5.0435 -19.11810 9.511758 
1 1 1    5   15   20 o   86.569   4.1911   24.496   2.1308   27.123   4.2969   23.640   2.4537   89.398   7.1570   83.739   4.3632 5.659264 8.382153 
1 1 1    5   15   21 o   41.344   6.1311   5.8044   1.4518   6.2036   3.0042   5.6827   1.6584   41.704   10.680   40.984   6.0253 0.7208977 12.26217 
1 1 1    5   15   22 f  145.046   4.6265   73.218   3.7223   68.121   7.8032   74.720   4.2352  141.252   8.2259  148.840   4.2371 -7.588150 9.253009 
1 1 1    5   15   23 f  217.906   4.4842  158.951   5.4800  164.657   11.633  157.323   6.2125  219.828   7.8795  215.984   4.2831 3.843887 8.968350 
1 1 1    5   15   24 o   57.741   7.0580   12.248   1.8183   10.888   4.8261   12.474   1.9630   54.708   13.271   60.774   4.8097 -6.065323 14.11597 
1 1 1    5   15   25 o  122.843   4.5041   47.750   3.0700   57.511   6.8469   45.294   3.4346  129.836   7.8525  115.850   4.4146 13.98632 9.008295 
1 1 1    5   15   26 o   45.772   8.3546   7.3891   2.4735   0.0000   0.0000   7.3891   2.4735  ?   ?    45.772   8.3546      ?      ? 
1 1 1    5   15   27 o   63.648   9.5008   13.968   4.0611   0.0000   0.0000   13.968   4.0611  ?   ?    63.648   9.5008      ?      ? 
1 1 1    5   15   28 o   65.683   6.7948   14.862   2.4513   15.821   5.1262   14.577   2.7911   65.979   12.012   65.387   6.3560 0.5916977 13.58953 
1 1 1    5   15   29 o   47.424   7.9012   8.0015   2.0870   8.0921   4.7830   7.9803   2.3194   46.639   14.085   48.210   7.1638 -1.570896 15.80246 
1 1 1    5   15   30 o   43.525   8.2321   7.5481   2.3867   4.8006   4.6140   8.5518   2.7888   38.228   13.896   48.822   8.8309 -10.59413 16.46423 
1 1 1    5   16    0 o   41.765   5.7873   6.1924   1.5343   0.0000   0.0000   6.1924   1.5343   41.765   5.7873   41.765   5.7873 -0.000000 0.000000 
1 1 1    5   16    1 o  295.790   3.9392  294.802   7.8099  288.825   11.339  300.198   10.773  292.909   5.7641  298.671   5.3709 -5.761353 7.878499 
1 1 1    5   16    2 o  221.491   3.4917  165.252   5.1737  162.538   7.6257  167.566   7.0425  219.784   5.1664  223.197   4.6984 -3.413193 6.983313 
1 1 1    5   16    3 o  278.573   3.8480  261.233   7.1882  260.855   10.451  261.572   9.9023  278.363   5.5906  278.783   5.2891 -0.4196777 7.696025 
1 1 1    5   16    4 o  106.265   3.4201   38.575   2.3699   35.385   3.7491   40.698   3.0584  102.521   5.4454  110.009   4.1397 -7.488213 6.840277 
1 1 1    5   16    5 o   58.719   4.6058   11.909   1.7217   10.687   2.8602   12.604   2.1561   56.256   7.5708   61.183   5.2475 -4.927532 9.211553 
1 1 1    5   16    6 o   90.488   3.7206   27.632   2.1872   27.360   3.5698   27.795   2.7675   90.096   5.8999   90.880   4.5346 -0.7834473 7.441138 
1 1 1    5   16    7 o   98.273   3.5762   32.261   2.3251   34.014   3.6551   31.069   3.0134  100.476   5.4168   96.070   4.6706 4.405724 7.152420 
1 1 1    5   16    8 o  198.750   5.1161  133.425   6.8280  135.425   9.7464  131.498   9.5684  200.210   7.2488  197.290   7.2218 2.919937 10.23225 
1 1 1    5   16    9 f  204.835   4.1438  141.241   4.5868  141.807   10.178  141.096   5.1381  204.850   7.3980  204.821   3.7354 0.2970886E-01 8.287556 
1 1 1    5   16   10 o  217.627   4.2640  161.932   5.0649  156.004   10.971  163.538   5.7099  214.771   7.6063  220.483   3.8562 -5.712128 8.527956 
1 1 1    5   16   11 o   51.878   4.3389   9.0590   1.5117   0.0000   0.0000   9.0590   1.5117  ?   ?    51.878   4.3389      ?      ? 
1 1 1    5   16   12 o   49.240   4.4548   8.1613   1.4731   0.0000   0.0000   8.1613   1.4731  ?   ?    49.240   4.4548      ?      ? 
1 1 1    5   16   13 f  295.626   5.4615  294.660   10.843   0.0000   0.0000  294.660   10.843  ?   ?   295.626   5.4615      ?      ? 
1 1 1    5   16   14 o  104.406   4.2617   36.693   2.9882   0.0000   0.0000   36.693   2.9882  ?   ?   104.406   4.2617      ?      ? 
1 1 1    5   16   15 o  131.280   4.3649   58.034   3.8483   0.0000   0.0000   58.034   3.8483  ?   ?   131.280   4.3649      ?      ? 
1 1 1    5   16   16 o  147.952   4.3664   73.748   4.3385   0.0000   0.0000   73.748   4.3385  ?   ?   147.952   4.3664      ?      ? 
1 1 1    5   16   17 o  180.865   6.8930  110.746   8.3725   0.0000   0.0000  110.746   8.3725  ?   ?   180.865   6.8930      ?      ? 
1 1 1    5   16   18 o  145.251   4.6641   74.703   3.9309   64.916   7.5830   78.300   4.5968  138.109   8.1757  152.392   4.4915 -14.28345 9.328227 
1 1 1    5   16   19 f   64.250   6.4090   13.076   2.5664   16.947   4.8158   11.540   3.0329   70.254   10.207   58.246   7.7535 12.00805 12.81809 
1 1 1    5   16   20 o   68.849   6.6205   18.660   2.2612   12.978   4.7997   20.281   2.5635   60.183   12.291   77.515   4.9245 -17.33212 13.24094 
1 1 1    5   16   21 o   95.949   4.8010   29.046   2.3526   34.761   5.8480   27.943   2.5697  100.865   8.6332   91.034   4.2032 9.830559 9.602052 
1 1 1    5   16   22 o  167.944   4.3915   94.949   4.0451   96.768   8.8195   94.464   4.5522  168.500   7.7938  167.388   4.0495 1.111771 8.783068 
1 1 1    5   16   23 o  144.718   4.6587   73.858   3.6185   66.440   7.8594   75.854   4.0763  139.443   8.3926  149.993   4.0467 -10.55017 9.317311 
1 1 1    5   16   24 o  140.359   4.5914   67.442   3.4792   65.932   7.6647   67.834   3.9046  138.898   8.2169  141.819   4.0997 -2.921265 9.182855 
1 1 1    5   16   25 o   58.544   7.2872   11.311   2.0838   13.322   5.2441   10.933   2.2708   60.330   13.301   56.759   5.9573 3.571289 14.57443 
1 1 1    5   16   26 o  191.241   5.1971  123.806   6.6748   0.0000   0.0000  123.806   6.6748  ?   ?   191.241   5.1971      ?      ? 
1 1 1    5   16   27 o   84.790   5.6327   24.431   3.2074   0.0000   0.0000   24.431   3.2074  ?   ?    84.790   5.6327      ?      ? 
1 1 1    5   16   28 f   61.461   7.8314   14.343   2.7995   11.829   5.1546   15.394   3.3340   56.019   13.793   66.903   7.4204 -10.88481 15.66272 
1 1 1    5   16   29 o  100.387   5.6330   36.474   3.4141   31.162   6.1257   38.867   4.1119   94.087   9.6947  106.687   5.7390 -12.60019 11.26608 
1 1 1    5   17    0 o  117.853   7.4179   47.338   5.8177   0.0000   0.0000   47.338   5.8177  117.853   7.4179  117.853   7.4179 -0.000000 0.000000 
1 1 1    5   17    1 o   85.794   3.6128   24.283   2.0301   27.033   3.3246   22.648   2.5636   89.565   5.5272   82.023   4.6540 7.542252 7.225588 
1 1 1    5   17    2 o   93.875   3.4609   29.389   2.1260   30.921   3.4545   28.455   2.6973   95.799   5.3695   91.952   4.3679 3.847336 6.921700 
1 1 1    5   17    3 o   69.155   3.8739   15.229   1.7012   18.843   3.0532   13.602   2.0487   74.749   6.0821   63.561   4.7995 11.18755 7.747718 
1 1 1    5   17    4 o  133.406   3.3644   59.895   2.9762   60.065   4.5906   59.771   3.9089  133.542   5.1187  133.270   4.3675 0.2717438 6.728732 
1 1 1    5   17    5 o   79.228   3.9422   21.543   1.9815   19.931   3.3460   22.413   2.4590   76.853   6.4830   81.602   4.4870 -4.749176 7.884325 
1 1 1    5   17    6 o  122.452   3.3753   50.165   2.7502   52.820   4.2273   48.216   3.6215  125.225   5.0267  119.680   4.5058 5.544724 6.750554 
1 1 1    5   17    7 o  117.211   4.4339   45.998   3.3050   45.237   4.0508   47.515   5.7158  115.864   5.2059  118.558   7.1788 -2.693962 8.867768 
1 1 1    5   17    8 o  128.351   4.3842   56.565   3.5708   58.764   4.4307   52.491   6.0313  132.081   4.9951  124.621   7.2066 7.460350 8.768432 
1 1 1    5   17    9 o  241.754   4.6357  197.393   6.9437  197.007   12.515  197.565   8.3461  241.338   7.7217  242.171   5.1318 -0.8334351 9.271429 
1 1 1    5   17   10 o  144.630   3.4870   70.353   3.3869   0.0000   0.0000   70.353   3.3869  ?   ?   144.630   3.4870      ?      ? 
1 1 1    5   17   11 o   87.206   3.9179   25.589   2.2945   0.0000   0.0000   25.589   2.2945  ?   ?    87.206   3.9179      ?      ? 
1 1 1    5   17   12 o   43.607   4.7966   6.4051   1.4047   0.0000   0.0000   6.4051   1.4047  ?   ?    43.607   4.7966      ?      ? 
1 1 1    5   17   13 o  101.147   4.7048   36.026   2.2906   32.531   5.7234   36.693   2.4995   97.862   8.7086  104.433   3.5639 -6.571724 9.409670 
1 1 1    5   17   14 o  138.346   3.9790   63.355   2.9799   66.788   6.6739   62.501   3.3303  140.420   7.0772  136.273   3.6390 4.146774 7.957960 
1 1 1    5   17   15 o  100.643   4.2662   34.219   2.3304   34.228   5.1332   34.217   2.6155  100.469   7.6080  100.818   3.8629 -0.3492889 8.532483 
1 1 1    5   17   16 o  175.360   4.1119  107.829   4.0395   96.901   8.2812  111.241   4.6274  168.971   7.2977  181.749   3.7912 -12.77814 8.223724 
1 1 1    5   17   17 o  115.922   5.0546   48.793   3.4122   38.973   6.3795   52.728   4.0383  106.840   8.8912  125.004   4.8105 -18.16343 10.10910 
1 1 1    5   17   18 o   82.507   5.1512   23.109   2.1464   23.111   5.1838   23.109   2.3581   82.211   9.3892   82.803   4.2405 -0.5924530 10.30234 
1 1 1    5   17   19 o   98.380   5.0004   33.718   2.8633   31.231   5.5929   34.601   3.3332   95.549   8.7160  101.210   4.9039 -5.661285 10.00089 
1 1 1    5   17   20 o  139.192   3.9172   65.284   3.6617   0.0000   0.0000   65.284   3.6617  ?   ?   139.192   3.9172      ?      ? 
1 1 1    5   17   21 o  143.305   3.9005   69.221   3.7538   0.0000   0.0000   69.221   3.7538  ?   ?   143.305   3.9005      ?      ? 
1 1 1    5   17   22 o  130.424   4.7678   57.446   4.1761   0.0000   0.0000   57.446   4.1761  ?   ?   130.424   4.7678      ?      ? 
1 1 1    5   17   23 o   83.573   5.3603   23.634   3.0085   0.0000   0.0000   23.634   3.0085  ?   ?    83.573   5.3603      ?      ? 
1 1 1    5   17   24 o   71.983   5.4965   17.564   2.6571   0.0000   0.0000   17.564   2.6571  ?   ?    71.983   5.4965      ?      ? 
1 1 1    5   17   25 f  221.493   5.2847  166.223   7.8609   0.0000   0.0000  166.223   7.8609  ?   ?   221.493   5.2847      ?      ? 
1 1 1    5   17   26 o  139.892   5.1626   66.373   4.8501   0.0000   0.0000   66.373   4.8501  ?   ?   139.892   5.1626      ?      ? 
1 1 1    5   17   27 f   85.197   5.5815   24.713   3.1935   0.0000   0.0000   24.713   3.1935  ?   ?    85.197   5.5815      ?      ? 
1 1 1    5   17   28 o   50.543   9.1275   9.4775   3.0615   10.728   4.8595   8.6546   3.9421   53.044   13.583   48.042   12.197 5.002392 18.25507 
1 1 1    5   18    0 f   28.882   14.585   4.1677   3.5072   0.0000   0.0000   4.1677   3.5072   28.882   14.585   28.882   14.585 -0.000000 0.000000 
1 1 1    5   18    1 o  255.728   3.6967  220.154   6.3333  223.023   9.3122  217.685   8.6391  257.249   5.3902  254.206   5.0604 3.042526 7.393385 
1 1 1    5   18    2 o  375.126   4.5863  475.168   11.545  469.459   16.598  480.519   16.069  372.899   6.6277  377.353   6.3411 -4.453247 9.172533 
1 1 1    5   18    3 o  330.215   4.2494  367.730   9.4178  368.764   13.567  366.769   13.084  330.638   6.1098  329.792   5.9076 0.8465576 8.498736 
1 1 1    5   18    4 o   72.276   3.9186   17.756   1.8293   17.049   3.0026   18.173   2.3068   71.084   6.2898   73.468   4.6753 -2.384460 7.837104 
1 1 1    5   18    5 o   56.521   4.3661   10.617   1.5470   11.229   2.7674   10.338   1.8657   57.643   7.1487   55.399   5.0148 2.243824 8.732269 
1 1 1    5   18    6 o  190.189   3.4434  121.761   4.3897  123.183   6.4254  120.517   6.0111  191.212   5.0037  189.165   4.7318 2.047104 6.886725 
1 1 1    5   18    7 o  297.181   5.1097  301.571   9.5685  307.305   11.727  290.153   16.550  301.827   5.7856  292.535   8.4240 9.291901 10.21944 
1 1 1    5   18    8 o  121.045   4.5619   46.898   3.4394   43.031   4.0809   56.380   6.3901  112.984   5.3783  129.106   7.3700 -16.12209 9.123756 
1 1 1    5   18    9 o  149.621   4.5254   75.381   4.5472   0.0000   0.0000   75.381   4.5472  ?   ?   149.621   4.5254      ?      ? 
1 1 1    5   18   10 o  136.508   6.1668   62.927   5.6534   0.0000   0.0000   62.927   5.6534  ?   ?   136.508   6.1668      ?      ? 
1 1 1    5   18   11 o  160.590   4.1613   86.856   4.4879   0.0000   0.0000   86.856   4.4879  ?   ?   160.590   4.1613      ?      ? 
1 1 1    5   18   12 o   84.961   5.3104   28.180   2.0060   19.685   5.1218   29.719   2.1801   75.936   10.044   93.985   3.4540 -18.04958 10.62086 
1 1 1    5   18   13 o  152.798   4.1845   78.826   3.4056   79.005   7.6952   78.783   3.7978  152.611   7.5083  152.984   3.6965 -0.3735352 8.368900 
1 1 1    5   18   14 o  154.805   4.2850   85.612   3.5682   73.463   7.6343   89.007   4.0361  147.025   7.7319  162.586   3.6965 -15.56046 8.570070 
1 1 1    5   18   15 o   73.504   4.6876   18.012   1.8799   18.832   4.1541   17.801   2.1081   74.342   8.3206   72.665   4.3199 1.677284 9.375112 
1 1 1    5   18   16 o  202.491   4.3609  143.887   4.8952  129.657   10.189  148.158   5.5816  195.273   7.7693  209.710   3.9632 -14.43713 8.721777 
1 1 1    5   18   17 o   69.406   5.5347   16.004   2.1220   17.145   4.6328   15.701   2.3872   70.652   9.7640   68.159   5.2151 2.492249 11.06944 
1 1 1    5   18   18 o  198.109   7.7822  133.600   10.354  133.600   10.354   0.0000   0.0000  198.109   7.7822  ?   ?       ?      ? 
1 1 1    5   18   19 o  116.293   4.8476   45.860   3.2395   46.100   6.5893   45.784   3.7201  116.145   8.4479  116.441   4.7572 -0.2964630 9.695268 
1 1 1    5   18   20 o  199.828   4.3248  131.019   4.7977  143.128   10.463  127.795   5.3988  204.985   7.6002  194.672   4.1295 10.31300 8.649593 
1 1 1    5   18   21 o  191.784   4.4885  124.089   4.7112  126.022   10.291  123.576   5.2991  192.150   7.9747  191.417   4.1222 0.7326050 8.977081 
1 1 1    5   18   22 o   54.997   6.7741   9.2631   1.7811   12.737   4.7466   8.6939   1.9215   59.338   12.315   50.657   5.6481 8.681477 13.54811 
1 1 1    5   18   23 o   50.499   7.0735   7.3974   1.8467   11.897   4.6161   6.5400   2.0150   57.182   12.379   43.816   6.8476 13.36538 14.14706 
1 1 1    5   18   24 o   28.100   8.5405   2.7455   1.7544   0.0000   0.0000   2.7455   1.7544  ?   ?    28.100   8.5405      ?      ? 
1 1 1    5   18   25 o   41.569   8.7020   6.1814   2.3513   0.0000   0.0000   6.1814   2.3513  ?   ?    41.569   8.7020      ?      ? 
1 1 1    5   18   26 o   53.922   6.9495   8.7045   2.0401   13.681   4.6951   7.5463   2.2651   60.994   11.889   46.851   7.1989 14.14322 13.89894 
1 1 1    5   18   27 o   98.941   5.1275   34.202   2.7741   33.090   5.9667   34.509   3.1333   97.090   9.1509  100.792   4.6289 -3.701942 10.25500 
1 1 1    5   19    0 o  232.551   7.4574  182.829   11.619   0.0000   0.0000  182.829   11.619  232.551   7.4574  232.551   7.4574 -0.000000 0.000000 
1 1 1    5   19    1 o  213.018   3.5055  152.924   4.9869  152.392   7.4488  153.355   6.7136  212.645   5.2160  213.391   4.6847 -0.7462311 7.010942 
1 1 1    5   19    2 o  160.162   3.2928   86.268   3.5140   87.332   5.3273   85.448   4.6754  161.007   4.9268  159.316   4.3699 1.691147 6.585543 
1 1 1    5   19    3 o  157.832   3.3244   83.552   3.5110   87.801   5.2384   80.087   4.7308  161.447   4.8315  154.218   4.5678 7.229309 6.648896 
1 1 1    5   19    4 o  174.773   3.4035  102.869   3.9863  103.318   5.8364  102.476   5.4577  175.113   4.9629  174.433   4.6590 0.6799469 6.807065 
1 1 1    5   19    5 o  191.270   3.4339  123.311   4.3976  122.573   6.4647  123.947   5.9996  190.712   5.0475  191.829   4.6571 -1.117096 6.867768 
1 1 1    5   19    6 o  105.443   3.4533   37.069   2.4133   39.866   3.7825   35.150   3.1340  108.737   5.1797  102.149   4.5685 6.587608 6.906534 
1 1 1    5   19    7 o  242.692   4.7626  201.342   7.2788  205.374   8.9187  193.299   12.596  246.704   5.3831  238.681   7.8581 8.022690 9.525160 
1 1 1    5   19    8 o  133.339   7.0197   60.211   6.2859   60.211   6.2859   0.0000   0.0000  133.339   7.0197  ?   ?       ?      ? 
1 1 1    5   19    9 o  161.380   4.5962   87.776   4.9413   90.224   7.5225   85.919   6.5533  163.289   6.8598  159.471   6.1191 3.817963 9.192405 
1 1 1    5   19   10 o   92.624   5.6658   28.975   3.5244   0.0000   0.0000   28.975   3.5244  ?   ?    92.624   5.6658      ?      ? 
1 1 1    5   19   11 o  127.499   4.5578   57.895   3.3753   49.230   6.4609   61.147   3.9584  120.312   7.9963  134.686   4.3763 -14.37444 9.115530 
1 1 1    5   19   12 o  158.903   4.1181   83.757   3.4365   88.018   8.0021   82.794   3.8052  160.993   7.4012  156.813   3.6133 4.180130 8.236114 
1 1 1    5   19   13 f  105.406   4.1689   32.093   2.2072   46.449   5.8347   29.695   2.3844  116.917   7.4310   93.895   3.7813 23.02260 8.337777 
1 1 1    5   19   14 o  203.057   4.6347  140.271   5.7883  138.231   10.529  141.154   6.9295  201.628   7.7755  204.487   5.0460 -2.859024 9.269320 
1 1 1    5   19   15 f   27.366   7.1008   1.6786   1.3423   3.2202   3.3363   1.3808   1.4662   32.875   11.836   21.858   7.8485 11.01701 14.20151 
1 1 1    5   19   16 o  110.012   4.2200   40.985   2.4806   40.937   5.5747   40.997   2.7700  109.704   7.5668  110.321   3.7387 -0.6171875 8.440028 
1 1 1    5   19   17 o  146.051   4.4599   75.062   3.4362   67.891   7.6486   76.875   3.8461  141.063   8.0738  151.040   3.7917 -9.977097 8.919827 
1 1 1    5   19   18 o  247.909   8.2077  209.840   13.665  209.840   13.665   0.0000   0.0000  247.909   8.2077  ?   ?       ?      ? 
1 1 1    5   19   19 o   70.935   6.3673   19.146   2.3530   14.544   4.8079   20.596   2.6982   63.815   11.648   78.054   5.1474 -14.23921 12.73454 
1 1 1    5   19   20 o  223.403   4.6041  170.631   5.6967  167.490   12.134  171.519   6.4519  221.351   8.1628  225.455   4.2613 -4.104462 9.208118 
1 1 1    5   19   21 o   62.412   6.3474   12.971   1.8620   14.540   4.8138   12.695   2.0191   63.566   11.708   61.257   4.9081 2.309162 12.69478 
1 1 1    5   19   22 o  116.195   4.6801   45.537   2.8454   46.586   6.6031   45.298   3.1532  116.532   8.4375  115.858   4.0526 0.6738358 9.360290 
1 1 1    5   19   23 o   32.017   7.1277   3.7500   1.4616   1.1734   4.0678   4.1319   1.5662   29.885   12.383   34.149   7.0624 -4.264683 14.25531 
1 1 1    5   19   24 o   31.633   9.1204   3.5609   2.0441   0.0000   0.0000   3.5609   2.0441  ?   ?    31.633   9.1204      ?      ? 
1 1 1    5   19   25 o   83.221   5.7033   23.619   3.1875   0.0000   0.0000   23.619   3.1875  ?   ?    83.221   5.7033      ?      ? 
1 1 1    5   19   26 o  118.279   4.5294   48.952   3.0823   46.300   6.1452   49.844   3.5628  115.381   7.9306  121.178   4.3780 -5.797264 9.058796 
1 1 1    5   20    0 o  211.116   7.3780  150.884   10.432   0.0000   0.0000  150.884   10.432  211.116   7.3780  211.116   7.3780 -0.000000 0.000000 
1 1 1    5   20    1 o  186.224   3.4255  116.406   4.2595  121.350   6.4295  112.539   5.6863  189.702   5.0468  182.746   4.6333 6.955719 6.851077 
1 1 1    5   20    2 o   95.028   3.5464   30.520   2.2329   29.999   3.4359   30.901   2.9378   94.292   5.4260   95.765   4.5680 -1.473488 7.092839 
1 1 1    5   20    3 o  277.338   3.9221  260.366   7.2813  246.135   10.536  273.375   10.074  269.994   5.8109  284.682   5.2692 -14.68799 7.844141 
1 1 1    5   20    4 o  130.214   3.3802   57.341   2.9366   55.332   4.3674   58.999   3.9673  128.093   5.0769  132.334   4.4641 -4.240540 6.760420 
1 1 1    5   20    5 f  106.883   3.5779   38.758   2.5000   37.524   3.9908   39.554   3.2073  105.418   5.6370  108.349   4.4079 -2.930908 7.155796 
1 1 1    5   20    6 o   59.576   4.7715   11.690   1.8429   13.273   3.1113   10.835   2.2873   62.542   7.4075   56.609   6.0165 5.932781 9.543011 
1 1 1    5   20    7 o  179.390   7.0237  109.131   8.4617  109.131   8.4617   0.0000   0.0000  179.390   7.0237  ?   ?       ?      ? 
1 1 1    5   20    8 o  236.034   7.4635  189.201   11.831  189.201   11.831   0.0000   0.0000  236.034   7.4635  ?   ?       ?      ? 
1 1 1    5   20    9 o  176.939   4.7600  106.777   5.6110   99.910   8.3117  112.527   7.6057  171.556   7.2142  182.322   6.2116 -10.76665 9.519950 
1 1 1    5   20   10 o  263.957   3.9068  235.567   6.9206  233.465   9.9511  237.536   9.6311  262.780   5.6388  265.133   5.4090 -2.353333 7.813675 
1 1 1    5   20   11 o   59.763   6.6591   13.392   2.0991   10.731   4.3363   14.206   2.3990   54.686   12.125   64.840   5.5092 -10.15371 13.31815 
1 1 1    5   20   12 f  193.619   4.2226  125.052   4.3850  130.061   9.9043  123.831   4.8904  195.522   7.5428  191.716   3.7983 3.805893 8.445224 
1 1 1    5   20   13 o  156.259   4.2463   84.882   3.4829   79.183   7.8699   86.270   3.8840  152.482   7.6853  160.036   3.6138 -7.554291 8.492510 
1 1 1    5   20   14 f  190.531   4.3168  122.345   4.4303  123.931   9.8843  121.946   4.9560  190.820   7.7131  190.242   3.8791 0.5780945 8.633661 
1 1 1    5   20   15 o   64.404   6.2739   14.790   1.7538   13.876   4.7604   14.934   1.8865   62.266   11.816   66.541   4.2216 -4.274761 12.54776 
1 1 1    5   20   16 o   49.675   6.9632   7.8446   1.5357   9.8059   4.5015   7.5863   1.6337   51.974   12.945   47.376   5.1347 4.597408 13.92640 
1 1 1    5   20   17 o  122.432   4.5271   51.710   2.8421   49.527   6.6604   52.196   3.1426  120.410   8.2365  124.453   3.7600 -4.043060 9.054147 
1 1 1    5   20   18 o  158.814   5.4263   86.445   5.7582   78.739   8.2879   93.635   8.0059  151.787   8.1305  165.840   7.1883 -14.05270 10.85253 
1 1 1    5   20   19 o  200.695   4.7131  133.971   5.8599  145.170   10.762  129.252   6.9864  206.036   7.7778  195.353   5.3253 10.68349 9.426187 
1 1 1    5   20   20 o   90.876   5.0585   26.419   2.3005   30.844   5.8276   25.603   2.5039   94.669   9.1663   87.083   4.2814 7.585503 10.11691 
1 1 1    5   20   21 o   68.773   5.9432   15.284   1.9694   17.864   5.2123   14.855   2.1270   71.325   10.882   66.220   4.7829 5.105057 11.88641 
1 1 1    5   20   22 o   30.555   7.2591   3.1215   1.3592   1.1708   4.2723   3.3412   1.4337   30.461   12.662   30.649   7.1039 -0.1887646 14.51826 
1 1 1    5   20   23 o   48.330   7.5441   8.0458   2.4486   0.0000   0.0000   8.0458   2.4486  ?   ?    48.330   7.5441      ?      ? 
1 1 1    5   20   24 o   72.581   5.8216   18.000   2.8377   0.0000   0.0000   18.000   2.8377  ?   ?    72.581   5.8216      ?      ? 
1 1 1    5   21    0 o  228.956   7.5930  177.654   11.646   0.0000   0.0000  177.654   11.646  228.956   7.5930  228.956   7.5930 -0.000000 0.000000 
1 1 1    5   21    1 o  128.681   4.1459   56.285   3.1392   55.408   6.1358   56.596   3.6536  127.775   7.1504  129.587   4.1982 -1.811745 8.291737 
1 1 1    5   21    2 o  346.088   4.4071  405.752   10.230  399.481   14.782  411.516   14.172  343.440   6.4088  348.737   6.0511 -5.296661 8.814137 
1 1 1    5   21    3 o  138.964   3.3961   65.321   3.1534   63.436   4.6619   66.910   4.2814  137.074   5.0643  140.854   4.5261 -3.780334 6.792135 
1 1 1    5   21    4 o  233.657   3.6643  184.450   5.7352  183.500   8.4054  185.277   7.8452  233.044   5.3706  234.270   4.9865 -1.225845 7.328616 
1 1 1    5   21    5 o  119.940   4.3034   47.954   3.1923   50.587   5.8481   46.837   3.8099  122.072   7.1336  117.809   4.8156 4.262917 8.606827 
1 1 1    5   21    6 o   48.217   6.9492   8.2123   2.0947   7.8149   3.6097   8.4141   2.5722   46.687   11.571   49.747   7.6990 -3.060501 13.89844 
1 1 1    5   21    7 o   30.155   12.329   1.2658   3.9629   1.2658   3.9629   0.0000   0.0000   30.155   12.329  ?   ?       ?      ? 
1 1 1    5   21    8 o   49.264   7.5159   9.1237   2.1785   7.1026   4.2906   9.8257   2.5287   44.729   13.303   53.798   6.9990 -9.069141 15.03179 
1 1 1    5   21    9 o   24.229   6.4336   1.4225   1.5075  -1.0482   2.7428   2.4921   1.8046   21.196   9.4614   27.261   8.7203 -6.065166 12.86712 
1 1 1    5   21   10 f  177.395   3.5452  106.362   4.2055  105.479   6.2284  107.101   5.7015  176.669   5.2496  178.122   4.7662 -1.452942 7.090483 
1 1 1    5   21   11 o   42.058   6.4303   6.3700   1.7622   5.2070   2.7929   7.1393   2.2715   38.290   10.532   45.825   7.3809 -7.534981 12.86068 
1 1 1    5   21   12 f  162.785   4.4777   89.784   4.4724   90.065   8.2049   89.665   5.3346  162.640   7.5120  162.930   4.8754 -0.2905579 8.955439 
1 1 1    5   21   13 f   29.971   7.4564   1.9892   1.1180   4.1797   4.1440   1.8173   1.1611   36.914   13.201   23.028   6.9364 13.88561 14.91271 
1 1 1    5   21   14 o  142.125   4.3742   68.018   3.1960   69.197   7.5829   67.763   3.5243  142.435   7.9273  141.814   3.7005 0.6204987 8.748453 
1 1 1    5   21   15 o  142.363   4.4975   73.092   3.3342   61.914   7.4109   75.929   3.7333  134.620   8.1973  150.107   3.7034 -15.48747 8.995008 
1 1 1    5   21   16 o   49.523   6.6864   6.2305   1.5091   12.496   4.5796   5.4674   1.5984   58.886   11.988   40.159   5.9264 18.72698 13.37275 
1 1 1    5   21   17 o   33.400   7.7455   2.5301   1.2951   6.0377   4.3536   2.1896   1.3565   41.654   13.565   25.146   7.4802 16.50773 15.49098 
1 1 1    5   21   18 o  138.617   4.7063   65.723   3.8079   64.635   7.5241   66.097   4.4150  137.392   8.1546  139.843   4.7011 -2.451019 9.412605 
1 1 1    5   21   19 o   57.437   7.1156   11.589   2.1567   11.890   4.7669   11.511   2.4184   56.746   12.812   58.127   6.1952 -1.381126 14.23121 
1 1 1    5   21   20 o   33.709   7.0595   4.3894   1.4117  -0.0079   4.6938   4.8267   1.4803   29.748   12.850   37.670   5.8513 -7.921972 14.11910 
1 1 1    5   21   21 o   50.087   7.4141   11.336   1.7083   5.4373   4.7194   12.225   1.8325   40.108   14.115   60.067   4.5428 -19.95961 14.82813 
1 1 1    5   21   22 o  104.392   4.0328   36.884   2.8272   0.0000   0.0000   36.884   2.8272  ?   ?   104.392   4.0328      ?      ? 
1 1 1    5   21   23 o  137.177   4.7772   64.008   4.4009   0.0000   0.0000   64.008   4.4009  ?   ?   137.177   4.7772      ?      ? 
1 1 1    5   22    0 o   80.154   8.7899   22.534   4.5867   0.0000   0.0000   22.534   4.5867   80.154   8.7899   80.154   8.7899 -0.000000 0.000000 
1 1 1    5   22    1 o   30.574   6.5036   3.4655   1.2755   1.3214   3.2697   3.8503   1.3852   28.010   11.292   33.137   6.4565 -5.126865 13.00715 
1 1 1    5   22    2 o   94.473   3.5319   29.967   2.1968   31.093   3.4963   29.232   2.8238   95.877   5.4301   93.068   4.5180 2.808380 7.063878 
1 1 1    5   22    3 o   77.675   3.9724   20.137   2.0504   22.309   3.1908   18.609   2.6761   81.167   5.8537   74.182   5.3717 6.985420 7.944888 
1 1 1    5   22    4 o   41.428   7.7659   6.1107   2.1123   6.0157   3.6758   6.1575   2.5809   41.272   12.322   41.583   9.4558 -0.3113899 15.53181 
1 1 1    5   22    5 o   63.693   5.8922   13.667   2.4871   14.872   3.9053   12.845   3.2259   65.966   8.8153   61.420   7.8206 4.546368 11.78437 
1 1 1    5   22    6 o   84.548   5.1839   23.789   2.8855   26.812   4.6587   21.907   3.6753   88.745   7.8168   80.350   6.8111 8.395668 10.36790 
1 1 1    5   22    7 o  160.447   7.0570   87.460   7.6040   87.460   7.6040   0.0000   0.0000  160.447   7.0570  ?   ?       ?      ? 
1 1 1    5   22    8 f   43.380   6.1293   6.5131   1.6945   7.4218   2.7091   5.9292   2.1717   45.773   9.1332   40.986   8.1766 4.786064 12.25854 
1 1 1    5   22    9 o  133.134   3.5124   59.823   3.1297   60.621   4.6343   59.154   4.2436  133.919   5.1529  132.350   4.7744 1.568481 7.024763 
1 1 1    5   22   10 f   63.505   4.5527   13.856   1.8662   13.022   3.0471   14.356   2.3607   61.859   7.3347   65.150   5.3955 -3.290668 9.105475 
1 1 1    5   22   11 o   29.833   7.4609   2.1704   1.7253   4.2942   3.3073   1.3763   2.0223   35.820   11.831   23.846   9.0931 11.97384 14.92171 
1 1 1    5   22   12 o  143.053   4.5724   69.092   3.9999   70.353   7.4070   68.573   4.7525  143.655   7.6777  142.450   4.9678 1.205124 9.144736 
1 1 1    5   22   13 f  183.655   4.6710  115.871   5.2374  111.442   9.5826  117.758   6.2542  180.666   7.8979  186.644   4.9896 -5.977173 9.341997 
1 1 1    5   22   14 o   49.825   6.3332   5.9061   1.3680   13.185   4.4787   5.1572   1.4366   60.630   11.418   39.020   5.4823 21.60965 12.66633 
1 1 1    5   22   15 o  132.330   4.2936   56.912   2.9958   63.731   7.0383   55.403   3.3106  136.508   7.6775  128.153   3.8467 8.355484 8.587265 
1 1 1    5   22   16 o  123.062   4.6672   55.202   2.9390   45.834   6.6376   57.487   3.2778  115.556   8.5531  130.567   3.7382 -15.01153 9.334328 
1 1 1    5   22   17 o  142.700   4.7309   71.766   3.8948   65.162   7.6574   74.071   4.5237  137.474   8.2941  147.926   4.5536 -10.45210 9.461884 
1 1 1    5   22   18 o   47.189   7.5517   7.1099   1.8299   9.3098   4.6634   6.7095   1.9895   50.054   13.544   44.323   6.6838 5.730419 15.10331 
1 1 1    5   22   19 o  141.892   4.7770   70.052   4.1462   66.203   7.5155   71.736   4.9712  138.445   8.0833  145.340   5.0931 -6.894470 9.554048 
1 1 1    5   22   20 f   57.786   7.0330   12.062   2.3034   11.657   4.5263   12.204   2.6758   55.928   12.378   59.645   6.6802 -3.717197 14.06594 
1 1 1    5   22   21 o   50.648   7.4754   11.532   1.7349   5.9617   4.7876   12.375   1.8614   40.942   14.228   60.353   4.5925 -19.41100 14.95078 
1 1 1    5   23    0 o   77.482   8.9609   21.144   4.5004   0.0000   0.0000   21.144   4.5004   77.482   8.9609   77.482   8.9609 -0.000000 0.000000 
1 1 1    5   23    1 o  135.527   5.3236   62.728   4.8300   65.676   6.6797   59.497   6.9923  138.965   7.1575  132.089   7.8824 6.875656 10.64715 
1 1 1    5   23    2 f   31.724   7.5846   3.0265   1.6194   3.5304   3.7206   2.9087   1.7987   34.486   12.487   28.962   8.6131 5.524576 15.16923 
1 1 1    5   23    3 o  122.788   4.6739   51.660   3.6839   49.483   6.1232   52.896   4.6118  120.536   7.5644  125.040   5.4920 -4.504303 9.347846 
1 1 1    5   23    4 o  122.839   4.7528   52.255   3.8025   46.513   5.9682   56.178   4.9334  116.854   7.6052  128.824   5.7024 -11.96979 9.505620 
1 1 1    5   23    5 o  191.663   4.9915  126.085   6.3104  117.802   9.7029  132.156   8.3072  185.905   7.7718  197.420   6.2657 -11.51555 9.982948 
1 1 1    5   23    6 o  306.600   4.9583  316.686   9.8883  308.338   12.443  330.995   16.290  301.600   6.1432  311.599   7.7846 -9.998413 9.916625 
1 1 1    5   23    7 o  135.204   4.6503   62.247   4.0808   62.813   5.1628   61.305   6.6620  136.219   5.6436  134.188   7.3926 2.030853 9.300570 
1 1 1    5   23    8 o  192.389   3.6541  125.809   4.6941  116.831   6.8521  133.748   6.4437  185.801   5.4914  198.976   4.8222 -13.17458 7.308107 
1 1 1    5   23    9 o  276.172   4.0386  258.055   7.4861  267.536   10.805  249.303   10.381  281.039   5.7250  271.305   5.6978 9.734375 8.077163 
1 1 1    5   23   10 o   62.251   4.7374   13.416   1.9174   12.100   3.0362   14.290   2.4728   59.556   7.5913   64.946   5.6695 -5.390110 9.474718 
1 1 1    5   23   11 o  173.296   3.6391  101.806   4.2113  100.127   6.2694  103.187   5.6849  171.914   5.4303  174.679   4.8460 -2.765015 7.278204 
1 1 1    5   23   12 f   36.358   8.1781   4.0026   1.9669   5.9823   4.1349   3.4237   2.2361   41.295   13.199   31.420   9.6596 9.874254 16.35629 
1 1 1    5   23   13 o   47.714   7.4868   8.2800   2.0555   7.4521   4.2921   8.5264   2.3414   45.400   13.253   50.028   6.9691 -4.627693 14.97354 
1 1 1    5   23   14 o  126.964   5.1245   53.846   3.7207   57.824   7.7347   52.649   4.2440  129.312   8.9066  124.615   5.0712 4.696419 10.24908 
1 1 1    5   23   15 o  151.296   4.4124   76.467   3.4678   80.449   8.1766   75.593   3.8292  152.961   7.9597  149.630   3.8106 3.330780 8.824850 
1 1 1    5   23   16 o  107.219   4.6798   39.773   2.4952   38.555   6.0826   40.020   2.7361  105.579   8.5787  108.859   3.7425 -3.280701 9.359509 
1 1 1    5   23   17 o   56.873   6.7701   11.042   2.0239   12.283   4.5516   10.736   2.2596   57.656   12.139   56.090   5.9986 1.565552 13.54025 
1 1 1    5   23   18 o   68.409   5.8208   14.838   2.1234   18.677   5.0252   14.003   2.3428   72.707   10.292   64.111   5.4415 8.595390 11.64159 
1 1 1    5   23   19 o  129.624   4.5378   57.290   3.0492   58.406   7.1374   57.041   3.3725  129.458   8.2096  129.790   3.8691 -0.3326721 9.075654 
1 1 1    5   24    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24    1 o  138.048   7.6940   65.015   7.1331   65.015   7.1331   0.0000   0.0000  138.048   7.6940  ?   ?       ?      ? 
1 1 1    5   24    2 o   62.099   6.5418   14.952   2.2367   10.440   4.1514   16.797   2.6549   53.773   11.818   70.425   5.6135 -16.65235 13.08363 
1 1 1    5   24    3 o  178.648   4.7652  107.411   5.6287  114.559   8.8828  102.615   7.2759  183.405   7.2119  173.891   6.2304 9.513504 9.530445 
1 1 1    5   24    4 o  116.247   5.0452   45.571   3.7411   47.466   6.4367   44.605   4.5973  117.809   8.1356  114.685   5.9690 3.124374 10.09049 
1 1 1    5   24    5 o  141.918   3.6256   67.795   3.4121   70.307   5.3011   66.019   4.4584  144.074   5.4788  139.762   4.7501 4.312546 7.251252 
1 1 1    5   24    6 o   54.103   5.2212   10.122   1.8510   9.3371   2.8902   10.667   2.4102   52.193   8.2456   56.013   6.4072 -3.819782 10.44231 
1 1 1    5   24    7 o   85.770   5.6125   24.130   2.9968   22.500   3.5650   28.055   5.5331   81.314   6.5283   90.227   9.1315 -8.913101 11.22508 
1 1 1    5   24    8 o  211.962   4.5792  153.706   6.0613  150.316   10.702  155.306   7.3545  209.723   7.5986  214.202   5.1125 -4.479172 9.158453 
1 1 1    5   24    9 o   82.918   4.1758   23.015   2.2722   24.764   3.6776   21.936   2.8898   85.354   6.4158   80.482   5.3466 4.871361 8.351565 
1 1 1    5   24   10 o  104.812   5.0700   36.137   3.0112   40.216   6.3981   34.976   3.4128  108.001   8.8212  101.623   5.0006 6.377609 10.14003 
1 1 1    5   24   11 o  103.313   4.7120   32.341   2.8916   45.753   5.9912   28.268   3.3016  115.389   7.7314   91.236   5.3885 24.15240 9.423905 
1 1 1    5   24   12 o  105.482   4.7644   35.638   3.0246   43.437   5.9794   32.957   3.5063  112.414   7.9203   98.550   5.2978 13.86450 9.528838 
1 1 1    5   24   13 f   31.467   7.8351   3.3429   2.0502  -1.7384   4.9079   4.4171   2.2565   27.900   12.540   35.034   9.3968 -7.134794 15.67016 
1 1 1    5   24   14 o  140.040   4.9731   69.037   4.0848   63.609   7.8598   71.045   4.7811  135.400   8.6437  144.679   4.9208 -9.279449 9.946204 
1 1 1    5   24   15 o   81.862   5.4043   19.537   1.9332   28.339   6.0254   18.527   2.0411   89.742   9.9975   73.981   4.1082 15.76089 10.80869 
1 1 1    5   24   16 o   46.422   7.1285   5.8378   1.4131   10.773   4.6636   5.3388   1.4828   53.294   13.118   39.550   5.5828 13.74408 14.25690 
1 1 1    5   24   17 o  152.908   4.7257   81.876   4.2249   77.692   8.2283   83.374   4.9235  149.231   8.2102  156.585   4.6820 -7.353897 9.451392 
1 1 1    5   25    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   25    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   25    2 o  112.071   5.4353   42.581   4.0908   0.0000   0.0000   42.581   4.0908  ?   ?   112.071   5.4353      ?      ? 
1 1 1    5   25    3 o   71.627   5.7387   16.168   2.6148   22.438   4.7193   13.391   3.1410   80.701   8.7078   62.553   7.4771 18.14877 11.47745 
1 1 1    5   25    4 o  107.468   4.6895   39.935   3.0118   38.229   5.6951   40.597   3.5486  105.451   8.0420  109.486   4.8262 -4.035110 9.379004 
1 1 1    5   25    5 o  101.562   4.9325   35.830   2.9567   34.115   5.6896   36.464   3.4607   99.409   8.5224  103.714   4.9687 -4.304893 9.865015 
1 1 1    5   25    6 o   87.922   5.0688   25.614   2.7633   28.746   5.1026   24.314   3.2870   91.300   8.3220   84.543   5.7893 6.756210 10.13763 
1 1 1    5   25    7 f  152.883   5.5187   80.227   5.6551   81.275   8.2824   79.312   7.7401  153.720   8.0230  152.046   7.5801 1.673767 11.03749 
1 1 1    5   25    8 o   94.606   5.7451   33.577   2.9038   26.123   6.0606   35.797   3.3082   86.413   10.443  102.799   4.7919 -16.38596 11.49026 
1 1 1    5   25    9 o   80.078   5.6164   19.202   2.4059   27.230   5.8164   17.545   2.6425   88.314   9.8070   71.841   5.4771 16.47270 11.23282 
1 1 1    5   25   10 o   72.637   6.3955   20.550   2.4405   14.931   4.8387   22.467   2.8263   63.952   11.697   81.323   5.1751 -17.37082 12.79094 
1 1 1    5   25   11 o   84.265   5.3777   24.610   2.6415   24.204   5.2164   24.750   3.0633   83.240   9.3314   85.290   5.3481 -2.050713 10.75534 
1 1 1    5   25   12 o  142.337   4.8282   68.011   4.0552   72.935   8.0398   66.331   4.6964  144.979   8.2575  139.694   5.0061 5.285126 9.656419 
1 1 1    5   25   13 o   82.061   6.0326   23.795   2.7220   22.922   5.7901   24.043   3.0841   80.175   10.754   83.948   5.4704 -3.773552 12.06511 
1 1 1    5   25   14 o   43.344   6.5856   7.3490   1.8798   4.1845   2.9780   9.4449   2.4237   34.366   11.221   52.323   6.8974 -17.95717 13.17117 
1 1 1    5   26    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   26    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   26    2 o   61.223   5.4378   12.748   2.2358   0.0000   0.0000   12.748   2.2358  ?   ?    61.223   5.4378      ?      ? 
1 1 1    5   26    3 o   99.226   6.1581   34.118   2.9226   34.218   7.5021   34.100   3.1733   98.170   11.379  100.281   4.7119 -2.111382 12.31622 
1 1 1    5   26    4 o  109.922   5.2488   40.777   3.1837   43.016   6.9207   40.176   3.5857  111.049   9.2799  108.795   4.9076 2.253738 10.49769 
1 1 1    5   26    5 o   64.444   6.5446   16.376   2.2525   11.503   4.3380   18.175   2.6357   55.800   11.937   73.088   5.3698 -17.28768 13.08924 
1 1 1    5   26    6 o  113.959   4.7526   45.624   3.2652   41.985   6.0165   47.143   3.8875  110.103   8.1368  117.816   4.9134 -7.712891 9.505215 
1 1 1    5   26    7 o  143.395   5.6353   70.470   5.3991   80.152   8.1080   62.756   7.2369  152.175   7.9338  134.616   8.0050 17.55829 11.27052 
1 1 1    5   26    8 o  111.016   5.0441   41.489   3.2081   44.390   6.6383   40.604   3.6645  112.767   8.7655  109.265   4.9939 3.501831 10.08829 
1 1 1    5   26    9 o   26.618   7.8263  -0.4715   1.6501   4.4547   4.6230  -1.1907   1.7664   37.363   13.854   15.872   7.2841 21.49096 15.65266 
1 1 1    5   26   10 o   68.385   5.5710   15.892   2.2709   17.093   4.4270   15.463   2.6454   69.571   9.4753   67.199   5.8619 2.371750 11.14196 
1 1 1    5   27    0 f   63.421   11.535   15.193   4.4314   0.0000   0.0000   15.193   4.4314   63.421   11.535   63.421   11.535 -0.000000 0.000000 
1 1 1    5   27    1 o  148.344   7.7652   76.456   7.7359   0.0000   0.0000   76.456   7.7359  ?   ?   148.344   7.7652      ?      ? 
1 1 1    5   27    2 o  133.636   7.8595   62.104   7.0537   0.0000   0.0000   62.104   7.0537  ?   ?   133.636   7.8595      ?      ? 
1 1 1    5   27    3 o   27.805   7.6424   2.1908   1.6955  -1.6306   4.9799   2.6918   1.8033   27.866   12.568   27.744   8.6986 0.1218758 15.28483 
1 1 1    6    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    7 o  340.992   5.9599  392.004   13.629  388.536   19.300  395.452   19.248  339.477   8.4776  342.507   8.3792 -0.000000 0.000000 
1 1 1    6    0    8 o  230.646   4.8692  179.347   7.5266  181.122   10.696  177.606   10.594  231.780   6.8850  229.513   6.8870 -0.000000 0.000000 
1 1 1    6    0    9 f   40.922   8.6630   6.9430   2.0692   7.1742   3.0475   6.7451   2.8185   41.476   12.542   40.367   11.954 -0.000000 0.000000 
1 1 1    6    0   10 o  114.380   4.6551   44.458   3.5438   42.276   5.0413   46.590   4.9825  111.536   6.7878  117.224   6.3721 -0.000000 0.000000 
1 1 1    6    0   11 o  148.661   4.6054   74.749   4.5728   71.144   6.4865   78.310   6.4474  145.048   6.6914  152.273   6.3296 -0.000000 0.000000 
1 1 1    6    0   12 o  207.174   4.8808  144.704   6.7735  143.993   9.6048  145.408   9.5538  206.662   6.9382  207.687   6.8668 -0.000000 0.000000 
1 1 1    6    0   13 o  214.517   4.9089  155.106   7.0550  154.547   9.9469  155.672   10.008  214.128   6.9336  214.906   6.9508 -0.000000 0.000000 
1 1 1    6    0   14 o   18.402   8.1089   0.6656   2.0244   0.4056   2.7312   0.9826   3.0159   17.392   10.980   19.412   11.935 -0.000000 0.000000 
1 1 1    6    0   15 o  616.748   9.4770  1283.22   39.207  1307.53   55.604  1259.18   55.292  622.585   13.313  610.911   13.492 -0.000000 0.000000 
1 1 1    6    0   16 o   48.016   10.487   9.9125   3.0030   8.2549   4.4925   11.251   4.0376   42.258   16.545   53.775   12.889 -0.000000 0.000000 
1 1 1    6    0   17 o  299.697   5.8069  302.870   11.663  299.035   16.653  306.563   16.340  297.812   8.3413  301.583   8.0809 -0.000000 0.000000 
1 1 1    6    0   18 o  194.028   5.0183  127.098   6.5031  115.854   9.1029  138.818   9.2937  185.191   7.3455  202.865   6.8393 -0.000000 0.000000 
1 1 1    6    0   19 o  136.768   4.8918   63.395   4.4664   64.365   6.3193   62.427   6.3136  137.830   6.8659  135.705   6.9697 -0.000000 0.000000 
1 1 1    6    0   20 o  243.807   5.3543  200.474   8.7444  207.938   12.538  193.406   12.201  248.241   7.5367  239.374   7.6074 -0.000000 0.000000 
1 1 1    6    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   23 o   30.124   8.2376   2.7817   1.7365   0.8775   2.0291   7.9934   3.3568   16.498   9.9732   43.750   13.114 -0.000000 0.000000 
1 1 1    6    0   24 o   35.488   10.050   5.9094   2.3268   6.0541   3.2719   5.7613   3.3097   36.114   14.114   34.862   14.310 -0.000000 0.000000 
1 1 1    6    0   25 o  227.201   5.3954  174.628   8.2095  170.911   11.629  178.321   11.591  224.762   7.7248  229.640   7.5345 -0.000000 0.000000 
1 1 1    6    0   26 o  177.469   5.1971  106.733   6.1639  105.457   8.5097  108.140   8.9405  176.381   7.2114  178.557   7.4857 -0.000000 0.000000 
1 1 1    6    0   27 o  145.029   5.6686   71.349   5.4661   79.164   8.0330   64.611   7.4592  152.488   7.8925  137.571   8.1389 -0.000000 0.000000 
1 1 1    6    0   28 o  149.656   5.5211   75.963   5.5018   82.422   8.0985   70.428   7.4976  155.587   7.7953  143.725   7.8207 -0.000000 0.000000 
1 1 1    6    0   29 f   70.470   8.1505   18.036   3.5270   19.478   5.3494   16.927   4.6911   72.942   11.862   67.998   11.181 -0.000000 0.000000 
1 1 1    6    0   30 o   23.930   8.3654   2.9419   1.8798  -2.9207   4.8847   3.9610   2.0366   18.402   12.578   29.459   11.033 -0.000000 0.000000 
1 1 1    6    0   31 f   23.129   8.2000   2.6302   1.7516   0.7505   2.8923   3.7190   2.2011   18.430   11.491   27.828   11.702 -0.000000 0.000000 
1 1 1    6    0   32 o   57.899   10.200   13.848   3.3026   11.966   5.4364   14.949   4.1577   51.926   17.453   63.872   10.561 -0.000000 0.000000 
1 1 1    6    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   34 f  150.635   5.7701   77.998   5.7558   76.121   8.6072   79.517   7.7415  148.771   8.6826  152.499   7.6021 -0.000000 0.000000 
1 1 1    6    0   35 o   32.547   11.579   5.2579   2.9159   6.2724   5.4056   4.8415   3.4629   34.416   17.931   30.678   14.654 -0.000000 0.000000 
1 1 1    6    0   36 o   74.215   8.7948   21.037   3.7240   19.259   6.1764   22.053   4.6680   69.799   15.013   78.630   9.1650 -0.000000 0.000000 
1 1 1    6    1    0 o  204.083   6.3087  140.501   8.6278   0.0000   0.0000  140.501   8.6278  204.083   6.3087  204.083   6.3087 -0.000000 0.000000 
1 1 1    6    1    1 o  242.699   6.7809  198.596   11.052  198.596   11.052   0.0000   0.0000  242.699   6.7809  ?   ?       ?      ? 
1 1 1    6    1    2 o  198.556   4.4192  132.921   5.8871  139.906   8.3378  125.977   8.3135  203.778   6.0925  193.334   6.4030 10.44423 8.838389 
1 1 1    6    1    3 o  189.189   6.1617  120.594   7.8287  120.594   7.8287   0.0000   0.0000  189.189   6.1617  ?   ?       ?      ? 
1 1 1    6    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1    5 o  129.951   5.8231   56.825   5.0819   56.825   5.0819   0.0000   0.0000  129.951   5.8231  ?   ?       ?      ? 
1 1 1    6    1    6 o  245.258   4.9851  202.538   8.2052  212.401   11.658  192.857   11.550  251.188   6.9110  239.328   7.1864 11.86014 9.970252 
1 1 1    6    1    7 o  252.596   5.0722  214.963   8.6001  206.481   12.122  223.560   12.203  247.565   7.2909  257.628   7.0534 -10.06271 10.14432 
1 1 1    6    1    8 o  234.014   4.3084  187.434   6.3427  193.731   7.7907  175.054   10.923  240.036   4.8329  227.991   7.1339 12.04457 8.616836 
1 1 1    6    1    9 o  348.214   5.2279  405.679   11.532  415.722   20.069  400.728   14.090  351.268   8.5071  345.160   6.0787 6.108673 10.45573 
1 1 1    6    1   10 o  418.789   4.8732  590.092   13.705  587.034   19.380  593.151   19.385  417.702   6.9087  419.877   6.8746 -2.174561 9.746313 
1 1 1    6    1   11 o  267.438   3.7415  240.370   6.7197  242.919   9.5139  237.833   9.4924  268.853   5.2693  266.022   5.3133 2.831146 7.483095 
1 1 1    6    1   12 f  399.588   4.7429  536.824   12.728  534.697   17.988  538.956   18.012  398.795   6.7164  400.381   6.6987 -1.586365 9.485880 
1 1 1    6    1   13 o  495.070   5.5595  824.474   18.484  820.294   26.140  828.655   26.140  493.813   7.8823  496.328   7.8424 -2.514832 11.11908 
1 1 1    6    1   14 o  108.313   3.4189   39.420   2.4868   39.483   3.5299   39.357   3.5040  108.399   4.8490  108.226   4.8211 0.1734390 6.837767 
1 1 1    6    1   15 o  359.004   5.4638  434.384   12.462  431.726   21.398  435.749   15.331  358.041   8.8993  359.966   6.3417 -1.924896 10.92770 
1 1 1    6    1   16 o  456.545   6.4982  701.538   18.752  703.792   32.605  700.424   22.922  456.849   10.627  456.240   7.4812 0.6089478 12.99647 
1 1 1    6    1   17 o  251.270   3.8052  212.325   6.4208  209.924   9.0852  214.721   9.0755  249.849   5.4146  252.692   5.3479 -2.843689 7.610413 
1 1 1    6    1   18 o  454.870   5.2938  696.681   16.171  698.707   22.895  694.664   22.844  455.530   7.4841  454.210   7.4891 1.320770 10.58763 
1 1 1    6    1   19 o  134.673   3.4477   61.032   3.1149   57.615   4.3936   64.484   4.4167  130.876   4.9988  138.470   4.7495 -7.594086 6.895380 
1 1 1    6    1   20 o  101.100   4.4898   34.802   2.7946   33.473   5.0468   35.390   3.3561   99.629   7.5428  102.570   4.8722 -2.940590 8.979563 
1 1 1    6    1   21 o   91.632   5.0479   28.518   3.0755   26.702   4.5989   29.987   4.1366   88.941   7.6995   94.324   6.5302 -5.382484 10.09583 
1 1 1    6    1   22 o  232.093   7.4727  182.062   11.648   0.0000   0.0000  182.062   11.648  ?   ?   232.093   7.4727      ?      ? 
1 1 1    6    1   23 o   84.038   3.9134   23.806   2.2085   23.592   3.1111   24.024   3.1357   83.656   5.5377   84.420   5.5310 -0.7637939 7.826725 
1 1 1    6    1   24 o   26.508   6.9657   1.8382   1.6485   1.8785   2.4537   1.8051   2.2255   26.984   10.076   26.031   9.6206 0.9532204 13.93142 
1 1 1    6    1   25 o  129.880   3.7342   56.767   3.2545   54.442   4.4971   59.323   4.7158  127.093   5.2689  132.666   5.2930 -5.573227 7.468409 
1 1 1    6    1   26 o   94.226   4.0738   29.978   2.5759   30.200   3.7223   29.774   3.5684   94.552   5.8620   93.901   5.6587 0.6512909 8.147635 
1 1 1    6    1   27 o   97.353   4.2671   32.052   2.7647   32.021   4.1989   32.076   3.6733   97.264   6.4282   97.441   5.6133 -0.1763840 8.534146 
1 1 1    6    1   28 o  147.665   3.6343   73.594   3.5706   73.942   5.4373   73.330   4.7346  147.915   5.4737  147.414   4.7825 0.5006866 7.268637 
1 1 1    6    1   29 f   30.729   7.8090   2.4521   2.1039   1.0579   2.7897   4.2912   3.2039   25.772   10.415   35.687   11.638 -9.915178 15.61797 
1 1 1    6    1   30 o  103.170   4.2003   36.102   2.9027   33.097   4.1023   39.115   4.1077   98.828   6.1809  107.512   5.6892 -8.684387 8.400650 
1 1 1    6    1   31 o   26.224   7.4435   1.1504   2.0102   1.6885   2.8548   0.6212   2.8312   27.551   10.725   24.898   10.325 2.652401 14.88704 
1 1 1    6    1   32 o   78.005   7.0628   19.913   3.5961   16.515   4.4882   26.006   6.0101   69.256   9.6499   86.754   10.316 -17.49860 14.12567 
1 1 1    6    1   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   34 o   72.899   7.3877   17.568   3.3997   26.272   5.6163   12.535   4.2711   86.946   9.6186   58.853   11.216 28.09281 14.77536 
1 1 1    6    1   35 o   70.516   5.9765   17.218   2.7315   17.149   3.4406   17.337   4.4921   70.617   7.2548   70.414   9.4995 0.2035217 11.95294 
1 1 1    6    1   36 o   71.406   8.2940   19.398   3.6580   15.956   5.8951   21.553   4.6646   64.427   14.023   78.385   8.8611 -13.95734 16.58797 
1 1 1    6    2    0 o  340.451   8.2687  391.092   18.880   0.0000   0.0000  391.092   18.880  340.451   8.2687  340.451   8.2687 -0.000000 0.000000 
1 1 1    6    2    1 o  239.936   6.7118  194.098   10.815  194.098   10.815   0.0000   0.0000  239.936   6.7118  ?   ?       ?      ? 
1 1 1    6    2    2 o  145.138   3.9904   70.930   3.8894   70.158   5.4801   71.713   5.5210  144.342   5.6533  145.934   5.6334 -1.592285 7.980875 
1 1 1    6    2    3 f  300.858   4.7084  306.073   8.9874  308.214   11.052  301.894   15.443  302.598   5.4384  299.118   7.6877 3.480804 9.416818 
1 1 1    6    2    4 o  207.196   3.2252  144.349   4.4874  141.878   6.3200  146.861   6.3726  205.406   4.5816  208.985   4.5405 -3.578781 6.450354 
1 1 1    6    2    5 o  271.116   4.4259  243.201   7.6161  235.092   9.2800  259.930   13.330  264.399   5.2263  277.833   7.1441 -13.43420 8.851702 
1 1 1    6    2    6 o  319.874   5.7491  344.879   12.346  334.903   17.456  354.865   17.465  315.228   8.2456  324.520   8.0137 -9.291809 11.49823 
1 1 1    6    2    7 o   61.384   4.9678   12.802   1.9632   12.301   3.2472   13.090   2.4647   60.400   8.0055   62.367   5.8845 -1.967709 9.935524 
1 1 1    6    2    8 o  306.965   5.6430  317.490   11.629  306.847   16.419  328.202   16.472  301.787   8.1010  312.143   7.8579 -10.35593 11.28596 
1 1 1    6    2    9 o  348.034   4.2867  407.434   10.019  408.300   14.172  406.568   14.166  348.404   6.0571  347.664   6.0675 0.7407837 8.573372 
1 1 1    6    2   10 o  167.789   3.2221   94.624   3.6300   92.629   5.1408   96.608   5.1263  166.024   4.6107  169.555   4.5020 -3.530762 6.444102 
1 1 1    6    2   11 o  170.226   3.2628   97.359   3.7293   99.899   5.2953   94.859   5.2531  172.430   4.5728  168.022   4.6554 4.407089 6.525592 
1 1 1    6    2   12 o  107.279   3.4488   38.833   2.4693   36.985   3.6505   40.391   3.3528  104.912   5.1813  109.646   4.5532 -4.734146 6.897624 
1 1 1    6    2   13 o  483.741   5.4640  787.271   17.750  796.710   25.123  777.863   25.081  486.641   7.6871  480.841   7.7671 5.799896 10.92793 
1 1 1    6    2   14 o  381.135   4.6208  488.362   11.827  489.600   16.710  487.119   16.742  381.621   6.5202  380.650   6.5493 0.9704590 9.241563 
1 1 1    6    2   15 o   84.893   3.8944   24.208   2.2122   24.000   2.9970   24.456   3.2791   84.497   5.2813   85.289   5.7249 -0.7914810 7.788892 
1 1 1    6    2   16 o  299.049   4.5191  300.591   8.9219  299.736   11.592  301.833   13.975  298.572   5.7810  299.526   6.9475 -0.9540405 9.038099 
1 1 1    6    2   17 o  244.160   5.3241  200.465   8.7300  200.465   8.7300   0.0000   0.0000  244.160   5.3241  ?   ?       ?      ? 
1 1 1    6    2   18 o  291.794   4.0498  286.355   7.9354  291.427   11.276  281.379   11.169  294.356   5.7043  289.233   5.7502 5.123169 8.099577 
1 1 1    6    2   19 o  163.123   3.4737   89.485   3.8049   91.130   5.4342   87.904   5.3292  164.593   4.9162  161.654   4.9088 2.938843 6.947369 
1 1 1    6    2   20 o   79.138   5.5874   21.095   2.9660   21.777   4.3232   20.488   4.0768   80.340   8.0128   77.936   7.7892 2.403656 11.17482 
1 1 1    6    2   21 o  170.887   4.8632   98.244   5.5616   87.260   7.6711  110.416   8.0751  160.818   7.1028  180.956   6.6448 -20.13750 9.726417 
1 1 1    6    2   22 o  209.390   5.3788  148.136   7.5565  146.371   10.434  150.082   10.958  208.105   7.4656  210.675   7.7454 -2.569290 10.75762 
1 1 1    6    2   23 o  131.322   5.0428   58.405   4.4385   61.368   6.2009   55.292   6.3561  134.778   6.8508  127.867   7.4018 6.910980 10.08568 
1 1 1    6    2   24 o   30.319   6.9619   2.9668   1.6241   3.6098   2.4219   2.4414   2.1893   32.598   10.058   28.040   9.6283 4.557827 13.92379 
1 1 1    6    2   25 o   89.408   3.7324   26.943   2.2388   26.925   3.0967   26.963   3.2404   89.384   5.1588   89.432   5.3953 -0.4769897E-01 7.464710 
1 1 1    6    2   26 o   79.049   4.1579   21.112   2.2045   21.060   3.1975   21.159   3.0434   78.945   6.0311   79.154   5.7253 -0.2088623 8.315824 
1 1 1    6    2   27 o   72.381   4.4995   17.216   2.1257   19.896   3.5340   15.697   2.6609   76.617   6.8682   68.144   5.8145 8.473450 8.998932 
1 1 1    6    2   28 o  124.406   3.9038   52.310   3.2614   51.709   4.5958   52.918   4.6291  123.686   5.5328  125.127   5.5087 -1.441200 7.807549 
1 1 1    6    2   29 o  267.564   4.2103  242.440   7.5639  239.883   10.572  245.121   10.827  266.135   5.9149  268.994   5.9933 -2.859009 8.420547 
1 1 1    6    2   30 o  110.619   5.0955   40.471   3.5374   38.537   4.2525   44.816   6.3735  106.670   5.9362  114.569   8.2836 -7.899162 10.19103 
1 1 1    6    2   31 o   82.087   6.9218   22.152   3.7309   29.085   6.0640   17.930   4.7326   91.961   9.8190   72.214   9.7587 19.74699 13.84357 
1 1 1    6    2   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   33 o  217.517   8.5056  162.279   12.425  162.279   12.425   0.0000   0.0000  217.517   8.5056  ?   ?       ?      ? 
1 1 1    6    2   34 o   49.356   9.4031   8.3729   3.1717   12.425   5.1935   5.9623   4.0055   57.790   13.607   40.923   12.982 16.86652 18.80615 
1 1 1    6    2   35 o   47.357   5.9888   8.4584   1.6435   6.6988   3.0218   9.1975   1.9584   42.756   10.581   51.957   5.6127 -9.200928 11.97759 
1 1 1    6    2   36 o   38.963   6.8491   5.3830   1.7618   4.5068   2.2616   6.7354   2.8098   35.134   9.4006   42.792   9.9636 -7.657211 13.69829 
1 1 1    6    3    0 o   61.650   7.8148   13.394   3.0939   0.0000   0.0000   13.394   3.0939   61.650   7.8148   61.650   7.8148 -0.000000 0.000000 
1 1 1    6    3    1 o  396.561   5.3357  527.909   12.290  525.394   14.170  535.547   24.696  395.111   5.3401  398.012   9.2392 -2.901367 10.67143 
1 1 1    6    3    2 o  213.606   4.0619  154.749   5.4350  156.877   6.6140  150.323   9.5375  215.981   4.5599  211.231   6.7233 4.749786 8.123801 
1 1 1    6    3    3 o   73.065   3.1332   17.984   1.5343   16.960   2.1943   18.964   2.1461   71.021   4.6006   75.109   4.2547 -4.087753 6.266398 
1 1 1    6    3    4 o  183.580   3.1039  113.285   3.8267  113.188   5.4058  113.382   5.4178  183.502   4.3866  183.658   4.3926 -0.1566162 6.207836 
1 1 1    6    3    5 o  273.691   4.4513  251.484   7.7536  253.876   13.318  250.258   9.5365  274.581   7.2221  272.801   5.2053 1.780029 8.902515 
1 1 1    6    3    6 o  382.281   4.5323  492.026   11.634  480.814   16.427  503.307   16.478  377.902   6.4729  386.660   6.3457 -8.758575 9.064516 
1 1 1    6    3    7 o  243.413   5.0463  199.611   8.2419  189.315   11.620  210.033   11.691  237.078   7.2986  249.748   6.9706 -12.66956 10.09251 
1 1 1    6    3    8 o  112.012   4.6532   42.212   3.4994   43.526   4.9739   40.924   4.9243  113.740   6.5116  110.283   6.6488 3.456757 9.306328 
1 1 1    6    3    9 o  150.896   4.9235   76.622   4.9301   76.632   7.5784   76.614   6.4916  150.880   7.4792  150.912   6.4052 -0.3256226E-01 9.847091 
1 1 1    6    3   10 o  111.455   3.2627   41.737   2.4420   41.279   3.4352   42.205   3.4720  110.837   4.6151  112.073   4.6131 -1.236282 6.525312 
1 1 1    6    3   11 o  234.432   3.5406  184.665   5.5737  188.316   7.9165  181.076   7.8487  236.730   4.9795  232.133   5.0347 4.597260 7.081207 
1 1 1    6    3   12 o  297.077   3.9637  296.587   7.9079  293.954   11.163  299.240   11.204  295.753   5.6201  298.402   5.5910 -2.648865 7.927481 
1 1 1    6    3   13 o  123.989   3.4124   51.616   2.8401   49.634   3.9537   53.729   4.0824  121.531   4.8442  126.446   4.8075 -4.914497 6.824823 
1 1 1    6    3   14 o  376.155   4.5867  475.879   11.580  495.603   16.389  456.217   16.363  383.951   6.3559  368.360   6.6145 15.59073 9.173311 
1 1 1    6    3   15 o  264.894   3.8113  235.867   6.7797  235.943   9.5335  235.790   9.6433  264.938   5.3581  264.849   5.4217 0.8926392E-01 7.622622 
1 1 1    6    3   16 o  455.770   5.2767  699.248   16.151  691.612   22.801  706.937   22.880  453.269   7.4905  458.271   7.4342 -5.002625 10.55339 
1 1 1    6    3   17 o  158.350   3.4814   84.467   3.6949   79.958   5.2916   88.756   5.1616  154.211   5.1095  162.489   4.7300 -8.277985 6.962806 
1 1 1    6    3   18 o  108.259   3.6570   39.154   2.6499   43.459   3.9295   35.563   3.5887  113.682   5.1470  102.836   5.1964 10.84581 7.313992 
1 1 1    6    3   19 o  213.261   4.3135  151.934   5.8700  157.065   10.084  149.304   7.2193  215.870   6.9558  210.652   5.1031 5.218414 8.626973 
1 1 1    6    3   20 o  168.150   4.7958   95.268   5.4143   92.534   7.6340   98.036   7.6803  165.716   6.8595  170.584   6.7042 -4.868607 9.591616 
1 1 1    6    3   21 o   80.979   3.8562   22.126   2.0932   20.770   2.9806   23.446   2.9402   78.517   5.6525   83.442   5.2468 -4.924438 7.712350 
1 1 1    6    3   22 f   99.648   4.6233   33.803   2.8719   34.319   3.4822   32.705   5.0784  100.942   5.1367   98.354   7.6885 2.588058 9.246528 
1 1 1    6    3   23 o  171.224   5.1036   99.210   5.8623   95.065   8.3523  103.234   8.2302  167.664   7.4178  174.784   7.0116 -7.120514 10.20713 
1 1 1    6    3   24 o  252.793   5.2544  215.815   8.1021  215.286   9.6194  217.108   15.030  252.655   5.6693  252.931   8.8484 -0.2766876 10.50883 
1 1 1    6    3   25 o  137.883   5.1751   64.370   4.7881   66.405   6.7135   62.264   6.8308  140.127   7.1340  135.638   7.4989 4.489761 10.35021 
1 1 1    6    3   26 o   61.091   9.0051   13.997   3.6548   7.4193   5.4281   19.452   4.9431   46.668   15.145   75.514   9.7472 -28.84596 18.01015 
1 1 1    6    3   27 o  133.057   5.7262   59.922   5.1007   64.203   7.5909   56.397   6.8873  137.339   8.2301  128.775   7.9638 8.564636 11.45241 
1 1 1    6    3   28 o  123.594   5.8710   51.498   4.8471   58.225   7.3106   46.221   6.4750  130.715   8.3279  116.474   8.2779 14.24039 11.74208 
1 1 1    6    3   29 o  148.768   4.8676   75.635   4.2676   74.222   8.3080   76.142   4.9740  147.401   8.3928  150.135   4.9332 -2.734283 9.735263 
1 1 1    6    3   30 o   32.801   7.2165   3.7448   1.8170   4.7641   2.3504   2.2310   2.8643   36.581   9.4873   29.021   10.877 7.560171 14.43304 
1 1 1    6    3   31 o  111.383   4.5644   41.245   3.3095   45.509   5.5015   38.828   4.1430  115.684   7.0814  107.083   5.7611 8.600937 9.128893 
1 1 1    6    3   32 o   74.933   6.7875   19.877   3.3103   24.166   4.5461   15.036   4.8297   84.060   8.0529   65.806   10.929 18.25377 13.57507 
1 1 1    6    3   33 o   43.935   6.4154   7.1999   1.8071   5.0665   2.8879   8.5728   2.3168   37.702   10.832   50.167   6.8766 -12.46470 12.83071 
1 1 1    6    3   34 f   90.546   5.4538   28.705   3.2477   32.576   4.3921   24.035   4.8242   97.663   6.6965   83.430   8.6101 14.23214 10.90766 
1 1 1    6    3   35 o   31.059   7.4769   3.2181   1.8675   3.0690   2.6520   3.3647   2.6303   30.606   10.592   31.511   10.556 -0.9047890 14.95372 
1 1 1    6    3   36 o   40.326   8.2363   6.7442   2.4913   1.3166   5.1357   8.4145   2.8490   32.440   13.708   48.212   9.1336 -15.77189 16.47253 
1 1 1    6    4    0 f  132.185   6.1730   59.120   5.4527   0.0000   0.0000   59.120   5.4527  132.185   6.1730  132.185   6.1730 -0.000000 0.000000 
1 1 1    6    4    1 o  320.184   4.9504  346.131   9.9688  347.850   12.148  342.587   17.444  321.565   5.6252  318.803   8.1476 2.761078 9.900820 
1 1 1    6    4    2 o  166.318   4.1988   94.760   4.2478   97.198   5.0693   89.013   7.7837  170.046   4.4390  162.591   7.1285 7.454727 8.397622 
1 1 1    6    4    3 o  449.358   6.0748  670.677   17.428  712.622   30.091  649.506   21.378  459.522   9.7508  439.194   7.2480 20.32825 12.14958 
1 1 1    6    4    4 o  329.659   4.0813  365.606   9.0356  364.524   12.783  366.686   12.774  329.171   5.7824  330.147   5.7613 -0.9766235 8.162633 
1 1 1    6    4    5 o   97.186   2.9808   31.733   1.9439   32.184   2.8151   31.323   2.6875   97.843   4.2842   96.529   4.1456 1.313568 5.961596 
1 1 1    6    4    6 o  230.068   3.4046  177.973   5.2599  175.040   7.4206  180.936   7.4568  228.161   4.8429  231.975   4.7865 -3.814545 6.809126 
1 1 1    6    4    7 o  141.813   3.0270   67.583   2.8821   69.719   4.0970   65.490   4.0550  144.032   4.2356  139.593   4.3255 4.438950 6.053965 
1 1 1    6    4    8 o  278.191   4.5714  256.048   8.0306  248.081   9.7398  272.964   14.193  271.630   5.3392  284.752   7.4217 -13.12189 9.142703 
1 1 1    6    4    9 o  210.500   5.3122  148.584   7.4193  152.241   11.476  145.959   9.7247  212.688   8.0347  208.313   6.9513 4.375443 10.62435 
1 1 1    6    4   10 o  345.505   6.1450  401.759   14.256  411.805   20.216  391.822   20.106  349.809   8.6053  341.201   8.7747 8.607666 12.29009 
1 1 1    6    4   11 f  349.391   5.2330  408.990   11.652  415.297   19.987  405.743   14.342  351.345   8.4709  347.437   6.1466 3.907959 10.46601 
1 1 1    6    4   12 o  169.521   3.2793   96.580   3.7320   93.504   5.2748   99.664   5.2808  166.816   4.7085  172.226   4.5657 -5.410599 6.558597 
1 1 1    6    4   13 o  643.637   6.9102  1394.99   29.866  1420.41   42.253  1369.61   42.220  649.513   9.6867  637.761   9.8576 11.75140 13.82041 
1 1 1    6    4   14 o  194.069   3.4196  126.501   4.4554  123.609   6.2064  129.576   6.3997  191.783   4.8188  196.356   4.8532 -4.573013 6.839174 
1 1 1    6    4   15 o   50.416   4.7197   8.6429   1.5802   7.6454   2.3224   9.5028   2.1564   47.671   7.2542   53.162   6.0400 -5.491787 9.439500 
1 1 1    6    4   16 o  405.858   4.8534  554.400   13.227  542.395   18.652  566.543   18.759  401.431   6.9188  410.286   6.8082 -8.854370 9.706763 
1 1 1    6    4   17 o  225.319   3.7847  170.837   5.7161  172.899   7.8724  168.537   8.3130  226.769   5.1693  223.870   5.5293 2.899338 7.569351 
1 1 1    6    4   18 o  249.804   3.8050  209.895   6.3828  213.818   9.0712  206.047   8.9829  252.118   5.3576  247.490   5.4046 4.627991 7.610090 
1 1 1    6    4   19 f  219.561   7.1039  162.501   10.475  162.501   10.475   0.0000   0.0000  219.561   7.1039  ?   ?       ?      ? 
1 1 1    6    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   21 o   75.614   6.0270   19.391   3.0533   20.841   4.3070   17.926   4.3291   78.485   8.1713   72.742   8.8617 5.742592 12.05405 
1 1 1    6    4   22 o  170.283   5.1549   97.978   5.8809   89.221   8.2248  107.138   8.4122  162.461   7.5385  178.105   7.0330 -15.64352 10.30976 
1 1 1    6    4   23 o  176.714   5.0897  105.511   6.0380  109.579   8.5962  101.550   8.4829  180.089   7.1076  173.339   7.2871 6.750595 10.17943 
1 1 1    6    4   24 o   82.404   5.9751   22.775   3.2743   18.713   4.4078   27.775   4.8908   74.258   8.8387   90.550   8.0426 -16.29198 11.95021 
1 1 1    6    4   25 o  108.375   3.6257   39.638   2.6313   40.205   3.6020   38.990   3.8530  109.224   4.9106  107.526   5.3357 1.698059 7.251463 
1 1 1    6    4   26 o  121.194   3.8540   49.517   3.1297   45.075   4.3550   54.260   4.5007  115.562   5.6115  126.827   5.2842 -11.26505 7.707905 
1 1 1    6    4   27 o  197.404   3.7703  131.525   4.9966  135.743   7.1706  127.543   6.9665  200.480   5.3259  194.328   5.3381 6.152237 7.540543 
1 1 1    6    4   28 o   90.806   4.3040   27.902   2.6232   26.674   3.6909   29.157   3.7289   88.774   6.1908   92.838   5.9809 -4.064293 8.607962 
1 1 1    6    4   29 o  125.438   3.8327   53.094   3.2257   55.852   4.6814   50.602   4.4508  128.532   5.4234  122.343   5.4171 6.189453 7.665427 
1 1 1    6    4   30 o   78.146   4.8652   20.983   2.5231   23.710   3.4851   17.979   3.6575   83.628   6.2054   72.665   7.4950 10.96315 9.730439 
1 1 1    6    4   31 o  177.721   5.3563  107.617   6.3801  107.472   8.7492  107.780   9.3237  177.675   7.3325  177.766   7.8099 -0.9097290E-01 10.71260 
1 1 1    6    4   32 o  160.787   5.2946   88.309   5.7017   88.608   7.7922   87.965   8.3652  161.182   7.1986  160.392   7.7660 0.7894135 10.58922 
1 1 1    6    4   33 o  142.624   3.9085   69.058   3.7403   67.928   5.3766   70.119   5.2068  141.456   5.6597  143.792   5.3919 -2.335526 7.816942 
1 1 1    6    4   34 o  118.616   6.1597   47.714   4.8292   54.159   7.6953   43.527   6.2026  124.898   9.1744  112.333   8.2219 12.56489 12.31940 
1 1 1    6    4   35 o   55.295   9.1650   11.410   3.2298   11.692   5.4729   11.259   4.0007   55.198   14.556   55.392   11.141 -0.1933136 18.32991 
1 1 1    6    5    0 o  508.858   11.292  873.928   38.545   0.0000   0.0000  873.928   38.545  508.858   11.292  508.858   11.292 -0.000000 0.000000 
1 1 1    6    5    1 o  242.479   4.1185  199.363   5.8918  201.085   6.8703  194.576   11.455  244.589   4.1826  240.369   7.0960 4.220383 8.236924 
1 1 1    6    5    2 o  147.565   3.7673   73.533   3.4411   73.990   4.1378   72.509   6.1967  148.362   4.1529  146.769   6.2869 1.592743 7.534668 
1 1 1    6    5    3 o  195.498   3.1640  128.500   4.1540  129.285   5.8844  127.720   5.8650  196.093   4.4683  194.902   4.4808 1.191177 6.327996 
1 1 1    6    5    4 o  131.756   2.9530   58.315   2.6109   61.604   3.7408   55.191   3.6458  135.378   4.1146  128.134   4.2368 7.243729 5.905973 
1 1 1    6    5    5 o  179.394   3.1374  108.183   3.7795  107.006   5.3610  109.347   5.3292  178.422   4.4741  180.366   4.3996 -1.944183 6.274881 
1 1 1    6    5    6 o  223.641   3.3795  168.124   5.0754  165.600   7.1655  170.665   7.1900  221.955   4.8072  225.327   4.7515 -3.371643 6.759094 
1 1 1    6    5    7 o  117.135   3.0144   46.124   2.3701   47.808   3.3531   44.443   3.3507  119.274   4.1861  114.996   4.3387 4.277840 6.028879 
1 1 1    6    5    8 o  224.589   3.4013  169.510   5.1300  169.641   7.2784  169.380   7.2316  224.675   4.8238  224.504   4.7965 0.1714783 6.802592 
1 1 1    6    5    9 o  304.328   5.5864  311.492   11.409  309.506   15.807  313.652   16.483  303.326   7.7599  305.330   8.0384 -2.004272 11.17282 
1 1 1    6    5   10 o  524.956   8.2740  928.923   29.166  947.828   41.305  910.125   41.189  530.301   11.598  519.612   11.803 10.68878 16.54805 
1 1 1    6    5   11 o  307.269   5.8066  317.559   11.980  325.909   17.058  309.432   16.829  311.258   8.1606  303.281   8.2626 7.976868 11.61321 
1 1 1    6    5   12 o  367.274   4.4957  453.593   11.087  463.203   15.670  443.959   15.688  371.176   6.2861  363.373   6.4289 7.802765 8.991442 
1 1 1    6    5   13 o  194.785   4.2969  127.577   5.2348  127.630   6.3393  127.465   9.2813  194.888   4.8435  194.681   7.0989 0.2071533 8.593860 
1 1 1    6    5   14 o  322.646   6.0501  350.612   13.104  340.811   18.590  360.294   18.475  318.148   8.7006  327.145   8.4092 -8.996857 12.10022 
1 1 1    6    5   15 o  278.859   5.6026  261.814   10.491  256.565   14.769  267.159   14.905  276.034   7.9672  281.684   7.8792 -5.649689 11.20527 
1 1 1    6    5   16 o  206.878   5.4461  145.160   7.4954  153.171   10.111  135.388   11.167  213.309   7.0583  200.448   8.2958 12.86095 10.89224 
1 1 1    6    5   17 o  436.469   7.3352  643.414   21.497  632.653   30.494  654.047   30.310  432.812   10.491  440.126   10.255 -7.313507 14.67037 
1 1 1    6    5   18 o   92.516   7.5035   28.862   4.6620   0.0000   0.0000   28.862   4.6620  ?   ?    92.516   7.5035      ?      ? 
1 1 1    6    5   19 o  305.190   5.7771  314.151   11.837  304.452   16.540  324.336   16.948  300.358   8.1997  310.023   8.1403 -9.664612 11.55422 
1 1 1    6    5   20 o   77.780   4.2462   20.385   2.2173   19.779   3.1307   20.995   3.1409   76.617   6.0846   78.944   5.9243 -2.327202 8.492323 
1 1 1    6    5   21 o   82.182   4.1403   22.629   2.2524   17.748   3.0585   28.413   3.3295   72.535   6.2786   91.830   5.3989 -19.29542 8.280663 
1 1 1    6    5   22 o  137.675   3.4791   63.834   3.2115   63.681   4.4146   64.005   4.6804  137.512   4.7803  137.838   5.0562 -0.3254395 6.958210 
1 1 1    6    5   23 o   53.130   6.6999   9.8118   2.0624   9.8680   2.4126   9.6592   3.9749   54.062   6.6451   52.199   11.636 1.863182 13.39980 
1 1 1    6    5   24 o  101.514   5.6590   34.989   3.8465   37.742   5.4083   32.171   5.4719  105.605   7.6258   97.423   8.3634 8.181816 11.31809 
1 1 1    6    5   25 o   35.110   7.2057   4.3120   1.7941   4.5074   2.3892   4.0593   2.7168   35.762   9.7019   34.457   10.656 1.304359 14.41130 
1 1 1    6    5   26 o  232.139   3.8754  181.923   6.0413  180.472   8.4830  183.416   8.6056  231.204   5.4634  233.074   5.4978 -1.870255 7.750816 
1 1 1    6    5   27 o   45.923   5.3464   6.5423   1.5285   5.6317   1.8005   8.8919   2.8922   40.768   6.5763   51.077   8.4315 -10.30980 10.69287 
1 1 1    6    5   28 o  117.150   3.9577   46.393   3.1133   45.305   4.3744   47.511   4.4317  115.754   5.6272  118.546   5.5667 -2.792793 7.915367 
1 1 1    6    5   29 o   67.330   4.4445   15.241   1.9722   11.544   2.6658   19.710   2.9314   58.328   6.8054   76.332   5.7184 -18.00398 8.888989 
1 1 1    6    5   30 f  102.010   4.2467   35.266   2.9085   35.882   4.0926   34.637   4.1343  102.924   5.9210  101.097   6.0893 1.827179 8.493387 
1 1 1    6    5   31 o   26.551   7.8800   0.4376   2.3413  -0.0047   3.0469   1.0755   3.6587   24.395   10.442   28.706   11.804 -4.310759 15.76007 
1 1 1    6    5   32 o  164.727   3.9010   91.998   4.3150   92.732   6.0752   91.251   6.1299  165.403   5.4692  164.050   5.5640 1.352829 7.801923 
1 1 1    6    5   33 o   84.894   4.7788   23.895   2.6702   28.360   4.3347   21.165   3.3896   91.019   7.0913   78.768   6.4078 12.25132 9.557577 
1 1 1    6    5   34 o   88.307   6.5232   29.183   3.2589   23.077   6.2965   31.418   3.8088   80.599   11.633   96.015   5.9069 -15.41541 13.04639 
1 1 1    6    5   35 o   28.832   8.0529   1.9246   2.2928   2.1869   3.0185   1.5670   3.5251   28.856   11.084   28.808   11.685 0.4786110E-01 16.10579 
1 1 1    6    6    0 o  132.319   6.3701   59.265   5.6307   0.0000   0.0000   59.265   5.6307  132.319   6.3701  132.319   6.3701 -0.000000 0.000000 
1 1 1    6    6    1 o   39.617   6.1082   5.3960   1.2743   5.4160   1.4046   5.3034   3.0298   40.131   5.2118   39.102   11.049 1.028587 12.21644 
1 1 1    6    6    2 o  253.558   4.1607  216.187   6.0569  216.106   6.9506  216.441   12.348  253.579   4.0815  253.538   7.2518 0.4141235E-01 8.321460 
1 1 1    6    6    3 o   67.115   4.5837   14.632   1.8103   14.103   2.0857   16.248   3.6447   64.771   4.7949   69.459   7.8133 -4.688377 9.167306 
1 1 1    6    6    4 o  346.025   4.2175  402.715   9.8004  405.932   13.872  399.509   13.848  347.407   5.9456  344.644   5.9831 2.762909 8.434913 
1 1 1    6    6    5 o  334.101   4.1342  375.415   9.2757  379.780   13.136  371.075   13.099  336.040   5.8209  332.162   5.8723 3.878174 8.268449 
1 1 1    6    6    6 o   55.554   5.3300   9.1694   1.8291   7.5194   2.1351   13.720   3.5457   47.277   6.7245   63.831   8.2713 -16.55367 10.65995 
1 1 1    6    6    7 o  251.923   4.4347  212.036   7.0138  209.638   8.4979  217.163   12.422  249.758   5.0664  254.088   7.2799 -4.329117 8.869376 
1 1 1    6    6    8 o  142.736   4.7847   68.383   4.5821   72.473   6.6337   64.651   6.3365  146.812   6.7283  138.660   6.8047 8.151871 9.569384 
1 1 1    6    6    9 o  180.553   4.7649  109.624   5.7690  109.170   8.3812  110.033   7.9530  180.192   6.9259  180.915   6.5458 -0.7235413 9.529721 
1 1 1    6    6   10 o  202.553   5.0215  138.032   6.8267  133.578   9.7008  142.402   9.6087  199.308   7.2475  205.798   6.9523 -6.489914 10.04296 
1 1 1    6    6   11 o  167.870   4.9373   94.807   5.5644   92.692   7.9032   96.886   7.8357  166.009   7.0889  169.732   6.8742 -3.722992 9.874559 
1 1 1    6    6   12 o  138.604   4.2588   63.751   3.6262   66.611   6.7131   62.572   4.3088  140.743   7.1024  136.465   4.7016 4.278107 8.517611 
1 1 1    6    6   13 o  382.105   5.6094  490.958   13.620  489.972   16.736  492.892   23.436  381.684   6.5292  382.526   9.1230 -0.8418579 11.21875 
1 1 1    6    6   14 o  338.975   4.3145  386.398   9.8218  384.182   13.881  388.620   13.899  338.000   6.1152  339.949   6.0882 -1.948822 8.629076 
1 1 1    6    6   15 o  350.633   4.4021  413.630   10.366  411.063   14.622  416.223   14.697  349.539   6.2288  351.727   6.2221 -2.187683 8.804131 
1 1 1    6    6   16 o  230.464   3.7222  178.046   5.7489  170.589   7.8287  186.774   8.4695  225.248   5.1753  235.681   5.3511 -10.43298 7.444325 
1 1 1    6    6   17 o  440.809   6.3129  659.755   17.671  643.432   30.215  668.242   21.786  436.268   10.313  445.351   7.2842 -9.082947 12.62581 
1 1 1    6    6   18 o  154.784   4.8591   80.444   5.0396   76.470   6.8520   85.128   7.4381  150.643   6.7729  158.925   6.9691 -8.282608 9.718110 
1 1 1    6    6   19 o  393.323   5.8650  522.047   14.633  521.718   17.957  522.698   25.245  393.478   6.7956  393.169   9.5610 0.3085938 11.73000 
1 1 1    6    6   20 o  197.356   3.5964  131.154   4.7664  132.310   6.7804  130.025   6.7018  198.215   5.0936  196.497   5.0786 1.717697 7.192834 
1 1 1    6    6   21 o  164.629   3.5323   91.267   3.9047   93.507   5.5459   89.064   5.4986  166.636   4.9558  162.622   5.0347 4.013947 7.064566 
1 1 1    6    6   22 o  172.625   3.5430  100.400   4.1050   96.130   5.7864  104.726   5.8244  168.920   5.1008  176.331   4.9185 -7.410889 7.085905 
1 1 1    6    6   23 o  116.050   3.6282   45.149   2.8203   41.694   3.8316   49.234   4.1664  111.230   5.1293  120.870   5.1327 -9.639229 7.256371 
1 1 1    6    6   24 o  181.741   5.4077  111.824   6.5982  115.496   9.3694  108.210   9.2937  184.720   7.5527  178.762   7.7414 5.957428 10.81541 
1 1 1    6    6   25 o  202.201   4.8665  136.867   6.0581  142.182   11.147  134.640   7.2169  204.645   8.1110  199.757   5.3797 4.888290 9.732920 
1 1 1    6    6   26 o  110.967   3.9073   41.669   2.9066   44.064   4.0832   39.209   4.1384  114.229   5.3228  107.705   5.7214 6.524010 7.814512 
1 1 1    6    6   27 o   41.742   7.1099   6.2601   1.9670   6.7558   2.6427   5.6444   2.9453   43.651   9.2997   39.833   10.757 3.817768 14.21989 
1 1 1    6    6   28 o   62.478   5.1663   13.249   2.1555   12.992   2.8867   13.573   3.2406   61.833   6.9517   63.123   7.6444 -1.289486 10.33266 
1 1 1    6    6   29 f   73.553   4.7235   18.358   2.3174   15.633   3.2134   21.312   3.3452   67.820   7.0552   79.285   6.2825 -11.46542 9.447045 
1 1 1    6    6   30 o  135.375   5.1880   62.437   4.6916   63.056   6.3369   61.685   6.9794  136.217   6.9271  134.532   7.7250 1.684967 10.37599 
1 1 1    6    6   31 o   40.071   7.4557   5.8850   1.9389   6.2635   2.3092   4.9803   3.5697   42.060   8.4681   38.083   12.274 3.977242 14.91145 
1 1 1    6    6   32 o   69.452   5.5381   16.189   2.5589   19.350   3.9310   13.865   3.3709   75.235   7.7803   63.670   7.8835 11.56536 11.07622 
1 1 1    6    6   33 o   34.975   9.0653   3.5111   2.3445   3.7995   5.4202   3.4447   2.6003   38.061   14.789   31.889   10.489 6.171932 18.13050 
1 1 1    6    6   34 o   65.647   7.7448   15.228   2.7921   15.964   5.8227   15.008   3.1817   65.205   13.731   66.089   7.1687 -0.8832245 15.48956 
1 1 1    6    6   35 o   32.158   8.7368   2.3914   2.1147   4.4126   5.1086   1.9734   2.3231   37.987   14.460   26.329   9.8096 11.65768 17.47369 
1 1 1    6    7    0 o  404.035   9.5273  550.231   25.819   0.0000   0.0000  550.231   25.819  404.035   9.5273  404.035   9.5273 -0.000000 0.000000 
1 1 1    6    7    1 o  203.108   4.0907  137.947   5.2696  136.362   6.4473  141.135   9.1457  201.412   4.7665  204.803   6.6495 -3.391388 8.181401 
1 1 1    6    7    2 o   89.645   4.0340   27.265   2.3509   28.031   2.9954   26.036   3.7938   91.317   4.8843   87.972   6.4214 3.344505 8.067937 
1 1 1    6    7    3 o  317.460   5.7901  339.398   12.344  340.800   17.477  338.001   17.438  318.116   8.1807  316.805   8.1963 1.310791 11.58025 
1 1 1    6    7    4 o  220.752   4.9543  163.945   7.3444  165.123   10.356  162.754   10.418  221.552   6.9601  219.952   7.0526 1.600494 9.908643 
1 1 1    6    7    5 o  423.826   5.9896  600.810   16.023  615.620   28.085  593.663   19.510  427.508   9.7821  420.144   6.9145 7.363556 11.97914 
1 1 1    6    7    6 o  234.300   4.3492  184.008   6.3579  185.999   11.357  183.098   7.6730  235.172   7.1907  233.429   4.8946 1.743271 8.698500 
1 1 1    6    7    7 f  521.677   6.0143  918.406   20.962  886.651   30.954  945.305   28.490  513.261   8.9802  530.093   8.0028 -16.83215 12.02864 
1 1 1    6    7    8 f   98.932   3.2400   32.882   2.1487   35.584   3.0706   30.289   3.0079  102.916   4.4427   94.948   4.7172 7.968025 6.479902 
1 1 1    6    7    9 o  262.038   4.3961  230.014   7.3704  228.175   9.1111  233.497   12.537  260.573   5.2065  263.504   7.0848 -2.931610 8.792211 
1 1 1    6    7   10 o  448.165   5.1259  675.562   15.428  675.395   21.813  675.730   21.823  448.110   7.2484  448.221   7.2499 -0.1111450 10.25185 
1 1 1    6    7   11 o  516.857   11.618  900.563   40.329   0.0000   0.0000  900.563   40.329  ?   ?   516.857   11.618      ?      ? 
1 1 1    6    7   12 o  711.149   10.768  1713.15   51.424  1705.59   72.764  1720.69   72.684  709.565   15.270  712.733   15.185 -3.168457 21.53502 
1 1 1    6    7   13 o  142.077   3.4073   67.557   3.2379   59.491   4.4377   76.740   4.7351  133.042   4.9668  151.112   4.6659 -18.06989 6.814618 
1 1 1    6    7   14 o  249.659   3.7157  209.585   6.2294  213.248   8.8252  205.948   8.7943  251.835   5.2181  247.483   5.2913 4.352600 7.431459 
1 1 1    6    7   15 o  180.289   3.4684  109.262   4.1986  112.341   5.9687  106.246   5.9071  182.805   4.8618  177.773   4.9478 5.031876 6.936729 
1 1 1    6    7   16 o  164.658   3.5077   91.317   3.8698   88.662   5.6180   93.714   5.3383  162.367   5.1522  166.949   4.7613 -4.581345 7.015320 
1 1 1    6    7   17 o  275.321   5.4020  255.151   9.9759  238.992   13.779  272.951   14.462  266.168   7.7087  284.474   7.5697 -18.30588 10.80391 
1 1 1    6    7   18 f   72.256   5.4639   17.628   2.6420   17.856   3.6021   17.363   3.8869   72.776   7.3702   71.736   8.0682 1.040237 10.92777 
1 1 1    6    7   19 o  497.470   6.8913  831.856   21.794  817.566   26.706  860.352   37.712  491.848   8.0850  503.093   11.162 -11.24445 13.78252 
1 1 1    6    7   20 o   40.507   5.9647   5.7433   1.5566   6.0113   1.9861   5.3167   2.5060   42.190   7.0099   38.824   9.6527 3.365467 11.92946 
1 1 1    6    7   21 o   63.271   4.3291   13.400   1.8187   12.834   2.3778   14.198   2.8232   61.692   5.7393   64.850   6.4826 -3.157734 8.658134 
1 1 1    6    7   22 o  209.351   3.6703  147.674   5.1596  146.624   7.3384  148.702   7.2558  208.608   5.2381  210.094   5.1425 -1.486008 7.340539 
1 1 1    6    7   23 o   84.140   4.0264   23.836   2.2697   21.612   3.1451   26.253   3.2787   80.041   5.8510   88.239   5.5329 -8.198257 8.052711 
1 1 1    6    7   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   25 o  126.380   5.5230   54.449   4.6617   48.513   6.6492   60.187   6.5375  119.491   8.2860  133.268   7.3045 -13.77732 11.04595 
1 1 1    6    7   26 f   73.484   4.1950   18.432   2.0275   17.370   3.1555   19.179   2.6460   71.605   6.5620   75.363   5.2280 -3.757721 8.389952 
1 1 1    6    7   27 o  134.965   3.6182   61.233   3.2598   59.195   4.3472   63.853   4.9274  132.442   4.8875  137.488   5.3366 -5.046448 7.236473 
1 1 1    6    7   28 o  109.662   3.8205   40.539   2.8026   39.458   3.7783   41.860   4.1789  108.068   5.2060  111.256   5.5930 -3.187973 7.640922 
1 1 1    6    7   29 o   93.812   3.9322   29.734   2.4739   30.617   3.6136   28.955   3.3940   95.108   5.6575   92.516   5.4626 2.592110 7.864358 
1 1 1    6    7   30 o  195.622   7.7262  130.478   10.150   0.0000   0.0000  130.478   10.150  ?   ?   195.622   7.7262      ?      ? 
1 1 1    6    7   31 o  140.911   5.0162   66.393   4.3192   70.828   8.0940   64.627   5.1071  143.719   8.3860  138.102   5.5065 5.616898 10.03232 
1 1 1    6    7   32 o   76.112   7.7963   23.232   3.1452   15.423   6.0245   26.158   3.6876   64.527   14.280   87.698   6.2613 -23.17174 15.59251 
1 1 1    6    7   33 o  189.071   5.0140  120.147   5.8827  128.365   10.730  116.616   7.0340  192.943   8.2810  185.200   5.6555 7.742905 10.02798 
1 1 1    6    7   34 o  123.386   5.5738   54.041   3.9773   49.778   7.8018   55.537   4.6231  119.056   9.7578  127.716   5.3901 -8.659859 11.14753 
1 1 1    6    8    0 o  110.137   7.0971   41.268   5.1994   0.0000   0.0000   41.268   5.1994  110.137   7.0971  110.137   7.0971 -0.000000 0.000000 
1 1 1    6    8    1 o  436.600   5.7812  638.935   14.634  636.515   16.858  646.335   29.478  435.158   5.7687  438.042   10.020 -2.884552 11.56234 
1 1 1    6    8    2 o  678.113   8.3281  1550.02   32.749  1549.44   37.766  1551.78   65.752  678.580   8.2872  677.645   14.448 0.9350586 16.65628 
1 1 1    6    8    3 o  308.765   4.7105  323.638   8.3504  326.560   9.6053  314.596   16.897  311.754   4.5878  305.775   8.2283 5.979218 9.420914 
1 1 1    6    8    4 o  772.609   11.445  2019.98   59.379  2011.11   83.474  2029.07   84.485  770.915   16.123  774.302   16.247 -3.387207 22.88947 
1 1 1    6    8    5 o  210.700   3.4624  149.316   4.8830  151.033   6.6614  147.321   7.1788  212.017   4.6784  209.383   5.1053 2.634109 6.924721 
1 1 1    6    8    6 o  269.547   3.6896  244.141   6.6789  243.180   9.4480  245.100   9.4426  269.016   5.2296  270.077   5.2061 -1.061035 7.379189 
1 1 1    6    8    7 o  434.461   6.1563  644.582   16.924  606.301   28.872  664.622   20.889  424.327   10.132  444.594   6.9963 -20.26709 12.31252 
1 1 1    6    8    8 o  414.894   4.8280  578.918   13.452  586.886   19.051  570.996   18.996  417.745   6.7907  412.044   6.8648 5.701172 9.656078 
1 1 1    6    8    9 o  536.762   5.9029  969.439   21.274  994.132   30.141  944.925   30.032  543.586   8.2566  529.939   8.4384 13.64691 11.80586 
1 1 1    6    8   10 o  602.560   6.5041  1222.59   26.320  1225.39   37.225  1219.79   37.218  603.252   9.1885  601.868   9.2079 1.384338 13.00820 
1 1 1    6    8   11 o  444.969   5.1145  666.136   15.284  665.484   21.604  666.789   21.625  444.751   7.2331  445.187   7.2329 -0.4358826 10.22899 
1 1 1    6    8   12 o  106.147   5.6494   38.001   4.0174   36.667   5.8249   39.211   5.5481  104.356   8.3115  107.937   7.6539 -3.580971 11.29880 
1 1 1    6    8   13 o  300.541   6.4319  305.808   12.789  312.240   16.805  296.957   19.713  304.425   8.2199  296.657   9.8949 7.768005 12.86376 
1 1 1    6    8   14 o  353.002   5.3230  419.553   12.011  419.673   20.395  419.488   14.862  352.891   8.6059  353.112   6.2671 -0.2211304 10.64605 
1 1 1    6    8   15 o  321.333   4.1952  347.391   9.0513  338.008   12.746  356.936   12.856  316.951   5.9880  325.716   5.8772 -8.765594 8.390345 
1 1 1    6    8   16 o  168.912   4.5274   95.838   5.1286   90.503   7.0380  101.878   7.4887  163.915   6.3935  173.909   6.4120 -9.994232 9.054863 
1 1 1    6    8   17 o   67.744   5.5502   15.483   2.5180   17.054   3.6034   13.984   3.5200   71.115   7.5449   64.373   8.1422 6.741463 11.10049 
1 1 1    6    8   18 o  233.422   3.6731  183.196   5.7533  173.286   8.0061  193.778   8.2732  226.894   5.2542  239.949   5.1341 -13.05432 7.346113 
1 1 1    6    8   19 o   84.715   3.7165   23.663   2.0598   22.061   2.5957   26.389   3.3851   80.948   4.7748   88.483   5.6967 -7.535309 7.433065 
1 1 1    6    8   20 o  108.542   3.6500   39.604   2.6576   42.225   3.8536   37.228   3.6699  111.961   5.1251  105.123   5.1983 6.838455 7.299956 
1 1 1    6    8   21 o   76.959   4.1569   19.907   2.1435   18.149   2.9469   21.882   3.1237   73.356   5.9818   80.561   5.7737 -7.204620 8.313709 
1 1 1    6    8   22 o  162.553   4.1220   89.377   4.3610   88.167   7.0775   90.118   5.5369  161.569   6.5227  163.538   5.0415 -1.968964 8.243951 
1 1 1    6    8   23 o  144.982   3.5678   70.851   3.4712   74.404   4.9318   67.363   4.8866  148.595   4.9421  141.369   5.1470 7.226471 7.135547 
1 1 1    6    8   24 o  170.027   3.8707   97.061   4.3814   93.985   5.7858  101.196   6.7085  166.932   5.1610  173.122   5.7701 -6.189896 7.741413 
1 1 1    6    8   25 f  185.706   5.4217  117.356   6.7447  107.809   9.5340  126.921   9.5428  178.045   7.9736  193.368   7.3485 -15.32269 10.84338 
1 1 1    6    8   26 o   64.900   4.8970   14.195   2.1271   13.081   2.8701   15.553   3.1683   62.098   6.8823   67.703   6.9684 -5.604832 9.794097 
1 1 1    6    8   27 o   43.009   7.0705   6.6668   1.9851   7.0228   2.5932   6.1629   3.0850   44.530   8.9814   41.488   10.923 3.041954 14.14101 
1 1 1    6    8   28 o  132.824   5.0794   62.244   4.1383   54.124   7.2973   66.094   5.0243  125.833   8.6353  139.816   5.3509 -13.98261 10.15876 
1 1 1    6    8   29 o  188.609   7.5665  121.161   9.5841   0.0000   0.0000  121.161   9.5841  ?   ?   188.609   7.5665      ?      ? 
1 1 1    6    8   30 o   47.398   12.178   8.1353   3.8972   0.0000   0.0000   8.1353   3.8972  ?   ?    47.398   12.178      ?      ? 
1 1 1    6    8   31 o   84.767   5.8962   24.782   3.0383   24.324   5.6208   24.970   3.6114   83.822   9.9850   85.712   6.2739 -1.890076 11.79250 
1 1 1    6    8   32 o  104.993   4.6296   38.452   3.1751   33.348   4.8942   42.161   4.1723   98.609   7.3905  111.378   5.5781 -12.76819 9.259251 
1 1 1    6    8   33 o   82.172   6.4469   23.758   3.1441   22.886   5.9984   24.088   3.6919   80.427   11.106   83.917   6.5510 -3.490295 12.89388 
1 1 1    6    8   34 o   81.820   6.4540   20.603   3.0628   29.575   6.5957   18.136   3.4583   91.105   10.780   72.536   7.0993 18.56842 12.90793 
1 1 1    6    9    0 o  1022.08   21.066  3533.05  144.457   0.0000   0.0000  3533.05  144.457  1022.08   21.066  1022.08   21.066 -0.000000 0.000000 
1 1 1    6    9    1 o  483.647   6.2936  787.724   17.602  788.327   20.275  785.878   35.471  484.282   6.2340  483.012   10.935 1.269348 12.58715 
1 1 1    6    9    2 o  259.173   4.4589  222.193   7.2309  216.176   8.7032  235.601   12.993  253.645   5.1093  264.701   7.3091 -11.05659 8.917823 
1 1 1    6    9    3 o  293.640   4.5515  286.179   7.8894  282.258   9.1510  297.530   15.571  289.846   4.7012  297.434   7.7951 -7.588837 9.103030 
1 1 1    6    9    4 o  271.548   4.5885  245.774   7.7875  242.206   9.3908  253.629   13.935  268.474   5.2085  274.621   7.5558 -6.147369 9.177050 
1 1 1    6    9    5 o  291.440   3.8271  285.474   7.4903  283.189   10.597  287.755   10.589  290.273   5.4359  292.606   5.3888 -2.333038 7.654253 
1 1 1    6    9    6 o  654.314   6.9612  1442.23   30.589  1444.03   43.260  1440.43   43.258  654.724   9.8386  653.905   9.8505 0.8191528 13.92234 
1 1 1    6    9    7 o  334.565   5.0558  379.265   10.792  367.148   18.245  385.786   13.385  330.344   8.2241  338.786   5.8830 -8.442047 10.11159 
1 1 1    6    9    8 o  413.223   4.8190  574.197   13.372  584.200   18.933  564.242   18.888  416.819   6.7637  409.628   6.8660 7.190094 9.637909 
1 1 1    6    9    9 o  198.648   3.3650  132.619   4.4891  132.442   6.3465  132.796   6.3506  198.516   4.7604  198.781   4.7572 -0.2648621 6.729956 
1 1 1    6    9   10 o  337.423   4.2440  382.906   9.6131  395.533   13.596  370.284   13.594  342.994   5.9026  331.851   6.0996 11.14252 8.487968 
1 1 1    6    9   11 o   37.636   6.0598   4.9178   1.4627   4.8000   1.8520   5.1130   2.3845   37.078   7.6897   38.194   9.3677 -1.115513 12.11963 
1 1 1    6    9   12 o  181.505   4.3107  110.964   4.8115  111.163   5.7501  110.500   8.7869  181.846   4.7085  181.164   7.2222 0.6817627 8.621482 
1 1 1    6    9   13 o  461.663   7.6296  719.741   23.651  737.315   33.519  702.318   33.375  467.302   10.681  456.025   10.898 11.27676 15.25927 
1 1 1    6    9   14 o  186.125   4.4901  114.523   5.2727  122.604   9.3434  110.747   6.3869  190.787   7.2923  181.463   5.2410 9.323898 8.980251 
1 1 1    6    9   15 o  461.280   7.4219  720.442   22.990  709.979   32.290  731.198   32.740  457.882   10.501  464.677   10.491 -6.795471 14.84375 
1 1 1    6    9   16 f  177.264   4.6319  106.656   5.4720  116.862   7.5531   95.381   7.9385  186.300   6.0370  168.228   7.0266 18.07207 9.263839 
1 1 1    6    9   17 f  133.219   3.9106   58.827   3.3024   57.050   4.0212   62.508   5.7877  130.230   4.5978  136.209   6.3271 -5.978851 7.821290 
1 1 1    6    9   18 o  188.775   3.4667  119.906   4.3923  114.295   6.1307  125.824   6.2960  184.234   4.9550  193.315   4.8496 -9.080185 6.933334 
1 1 1    6    9   19 o  153.566   3.4135   79.521   3.5149   82.508   4.9010   76.357   5.0438  156.554   4.6615  150.577   4.9877 5.976303 6.826940 
1 1 1    6    9   20 o  141.197   3.4865   67.158   3.3038   67.330   4.5926   66.974   4.7564  141.393   4.8366  141.001   5.0230 0.3915558 6.973018 
1 1 1    6    9   21 o   84.518   4.0659   23.996   2.3030   22.532   3.1366   25.708   3.3921   81.735   5.7142   87.302   5.7858 -5.566391 8.131845 
1 1 1    6    9   22 o   37.032   6.6324   4.8410   1.6515   4.9696   2.3170   4.7081   2.3545   37.517   9.2537   36.547   9.5039 0.9707909 13.26475 
1 1 1    6    9   23 o   84.384   3.9023   24.055   2.2048   26.468   3.1452   21.724   3.0917   88.566   5.2880   80.202   5.7400 8.363510 7.804530 
1 1 1    6    9   24 o   83.178   4.0033   23.222   2.2284   20.849   3.0253   26.037   3.2946   78.555   5.7346   87.801   5.5875 -9.246017 8.006580 
1 1 1    6    9   25 o  108.624   5.9051   39.924   4.2638   48.589   6.2997   32.598   5.7922  119.519   7.8485   97.729   8.8252 21.78932 11.81029 
1 1 1    6    9   26 o  112.059   5.7981   42.793   4.3529   46.632   6.2066   39.077   6.1065  117.065   7.8947  107.053   8.4938 10.01240 11.59617 
1 1 1    6    9   27 o   76.340   6.1195   19.802   2.8421   20.138   5.3027   19.666   3.3665   76.524   10.318   76.156   6.5824 0.3687744 12.23903 
1 1 1    6    9   28 o  120.953   4.8779   47.196   3.6382   56.105   6.8685   43.722   4.2894  128.246   7.9749  113.660   5.6195 14.58535 9.755870 
1 1 1    6    9   29 o  141.124   7.4301   67.828   7.0419   0.0000   0.0000   67.828   7.0419  ?   ?   141.124   7.4301      ?      ? 
1 1 1    6    9   30 o   57.461   7.4661   9.7333   2.5736   16.771   5.1780   7.4244   2.9659   69.408   11.109   45.514   9.9784 23.89425 14.93214 
1 1 1    6    9   31 o   31.169   8.3447   2.6361   2.3537   0.8371   4.3010   3.4052   2.8122   30.118   12.626   32.219   10.914 -2.100956 16.68943 
1 1 1    6    9   32 o   53.166   8.0778   11.184   2.5738   7.7014   4.9019   12.509   3.0242   45.938   14.332   60.394   7.4563 -14.45671 16.15551 
1 1 1    6    9   33 o  112.123   4.9934   43.146   3.1088   43.308   6.6188   43.101   3.5214  111.526   8.8371  112.719   4.6519 -1.193176 9.986735 
1 1 1    6    9   34 f  133.574   4.9900   64.922   3.5946   55.912   7.6270   67.494   4.0756  126.124   9.0046  141.025   4.3033 -14.90108 9.980025 
1 1 1    6   10    0 o  159.699   6.9041   86.185   7.3731   0.0000   0.0000   86.185   7.3731  159.699   6.9041  159.699   6.9041 -0.000000 0.000000 
1 1 1    6   10    1 o   83.110   4.7617   24.003   2.0757   24.493   2.3157   21.996   4.6822   85.384   4.0384   80.836   8.6248 4.547638 9.523416 
1 1 1    6   10    2 o  194.586   3.9657  125.634   4.3391  124.305   4.9216  130.274   9.1948  192.358   3.8098  196.815   6.9565 -4.456757 7.931445 
1 1 1    6   10    3 o  378.733   5.3285  483.632   11.603  484.719   13.332  480.241   23.556  379.781   5.2273  377.684   9.2870 2.096466 10.65701 
1 1 1    6   10    4 o   76.259   4.2581   19.856   1.9163   20.206   2.2400   18.899   3.7005   77.553   4.3009   74.965   7.3503 2.588638 8.516138 
1 1 1    6   10    5 o  272.794   4.6866  249.531   7.9466  248.448   9.5617  251.951   14.289  271.904   5.2363  273.684   7.7742 -1.780579 9.373255 
1 1 1    6   10    6 o  363.454   4.3905  444.167   10.716  447.615   15.157  440.720   15.153  364.866   6.1855  362.041   6.2325 2.824585 8.780929 
1 1 1    6   10    7 o  153.587   3.1861   79.227   3.2822   84.812   4.7009   73.914   4.5848  158.868   4.4061  148.306   4.6033 10.56227 6.372163 
1 1 1    6   10    8 o  126.984   3.1701   54.272   2.6987   57.420   3.7926   51.044   3.8410  130.723   4.3201  123.245   4.6406 7.477516 6.340214 
1 1 1    6   10    9 o  205.495   3.3742  141.922   4.6564  140.879   6.5546  142.984   6.6159  204.733   4.7673  206.257   4.7763 -1.523392 6.748312 
1 1 1    6   10   10 o  233.835   3.5367  183.851   5.5532  187.239   7.8486  180.455   7.8581  235.995   4.9522  231.675   5.0507 4.320572 7.073423 
1 1 1    6   10   11 o  195.330   3.3851  128.343   4.4366  134.401   6.2695  122.266   6.2790  199.955   4.6688  190.704   4.9027 9.251572 6.770121 
1 1 1    6   10   12 o  180.388   3.3180  109.407   4.0187  111.567   5.6683  107.224   5.6984  182.181   4.6329  178.595   4.7511 3.586151 6.636045 
1 1 1    6   10   13 o  102.893   5.7668   35.687   3.9720   35.824   5.8624   35.572   5.4004  103.058   8.4703  102.728   7.8279 0.3295670 11.53352 
1 1 1    6   10   14 o  145.892   7.3695   71.773   7.2204   0.0000   0.0000   71.773   7.2204  ?   ?   145.892   7.3695      ?      ? 
1 1 1    6   10   15 o   50.136   6.2060   8.6407   1.9497   8.6440   2.4289   8.6347   3.2694   50.641   7.1419   49.631   10.151 1.010574 12.41192 
1 1 1    6   10   16 f   93.044   4.7151   29.195   2.9298   29.309   3.9449   29.054   4.3752   93.267   6.2982   92.822   7.0187 0.4446716 9.430215 
1 1 1    6   10   17 o  136.611   3.3732   62.844   3.0937   64.700   4.3748   60.987   4.3755  138.634   4.6989  134.587   4.8410 4.046768 6.746416 
1 1 1    6   10   18 o   73.503   3.9382   18.200   1.9431   17.999   2.7000   18.417   2.7984   73.084   5.5011   73.921   5.6371 -0.8368835 7.876454 
1 1 1    6   10   19 o  168.146   3.4146   95.387   3.8490   99.224   5.3611   91.305   5.5293  171.661   4.6504  164.632   5.0011 7.028763 6.829140 
1 1 1    6   10   20 o  183.816   3.5242  114.129   4.3384  119.655   6.0165  108.144   6.2617  188.490   4.7530  179.142   5.2048 9.348679 7.048425 
1 1 1    6   10   21 o   87.498   3.8513   25.821   2.2616   25.454   3.2426   26.169   3.1560   86.885   5.5572   88.111   5.3336 -1.226006 7.702566 
1 1 1    6   10   22 o   82.384   3.7860   22.923   2.0911   24.520   2.9625   21.337   2.9522   85.260   5.1738   79.508   5.5288 5.751907 7.572089 
1 1 1    6   10   23 o  153.658   3.5598   79.690   3.6688   84.332   5.1896   75.052   5.1873  158.155   4.8860  149.161   5.1783 8.993149 7.119580 
1 1 1    6   10   24 o  151.507   4.5163   79.005   4.3105   73.899   7.4000   81.628   5.3032  147.509   7.4700  155.504   5.0781 -7.995148 9.032596 
1 1 1    6   10   25 o   25.057   7.6372  -0.0976   1.9735   0.7303   4.1802  -0.3350   2.2386   29.819   12.470   20.296   8.8201 9.523355 15.27432 
1 1 1    6   10   26 o  163.074   5.5394   90.419   6.0591   96.544   8.7977   84.892   8.3571  168.331   7.7823  157.816   7.8852 10.51471 11.07886 
1 1 1    6   10   27 o   37.962   8.6722   4.6628   2.2900   5.3983   4.5271   4.4098   2.6548   40.482   13.847   35.443   10.445 5.038780 17.34437 
1 1 1    6   10   28 o   99.117   7.9442   33.512   5.2880   0.0000   0.0000   33.512   5.2880  ?   ?    99.117   7.9442      ?      ? 
1 1 1    6   10   29 o   58.742   9.7072   11.885   3.8295   0.0000   0.0000   11.885   3.8295  ?   ?    58.742   9.7072      ?      ? 
1 1 1    6   10   30 o  117.973   5.2488   47.951   3.7736   46.458   6.9335   48.579   4.4981  116.236   8.8823  119.709   5.5952 -3.473709 10.49763 
1 1 1    6   10   31 o   24.975   7.7516  -0.2806   2.2697  -0.8505   4.3483  -0.0671   2.6610   27.381   12.084   22.569   9.7120 4.811916 15.50317 
1 1 1    6   10   32 o  216.935   6.2372  165.182   6.2956  160.670   16.565  165.944   6.8063  212.577   11.603  221.293   4.5798 -8.715988 12.47441 
1 1 1    6   10   33 o   32.556   8.2878   2.9888   1.9830   4.4368   4.3067   2.5992   2.2339   36.923   13.424   28.188   9.7232 8.734959 16.57567 
1 1 1    6   11    0 f   85.437   8.7854   25.312   4.9187   0.0000   0.0000   25.312   4.9187   85.437   8.7854   85.437   8.7854 -0.000000 0.000000 
1 1 1    6   11    1 o  154.967   4.0138   81.794   3.4485   82.633   3.9097   78.854   7.3185  156.833   3.7121  153.102   7.1178 3.730621 8.027613 
1 1 1    6   11    2 o  325.241   4.8270  353.513   9.0295  351.370   10.356  360.307   18.441  323.345   4.7690  327.138   8.3937 -3.793427 9.653927 
1 1 1    6   11    3 o  117.160   4.2096   45.842   2.6001   45.653   2.8867   46.657   5.9850  116.571   3.6874  117.748   7.5687 -1.177216 8.419111 
1 1 1    6   11    4 f  226.620   4.2118  173.226   5.3833  173.695   6.1339  171.654   11.231  227.370   4.0170  225.869   7.4041 1.501144 8.423653 
1 1 1    6   11    5 o  121.761   4.3365   48.103   3.1276   46.267   3.6149   53.569   6.2373  117.338   4.5874  126.183   7.3605 -8.844406 8.672971 
1 1 1    6   11    6 o  244.980   3.5316  201.717   5.8102  202.598   8.2169  200.837   8.2168  245.516   4.9835  244.445   5.0053 1.070877 7.063157 
1 1 1    6   11    7 f  551.008   6.0203  1022.91   22.273  1047.09   31.520  998.793   31.479  557.533   8.4184  544.484   8.6087 13.04889 12.04069 
1 1 1    6   11    8 o  277.075   3.7727  258.185   7.0185  264.334   9.9288  252.043   9.9227  280.377   5.2730  273.772   5.3969 6.605133 7.545300 
1 1 1    6   11    9 o   58.843   3.5546   11.720   1.3950   10.700   2.0359   12.622   1.9151   56.409   5.3743   61.277   4.6538 -4.867908 7.109242 
1 1 1    6   11   10 o  203.620   4.0140  140.459   5.2400  142.955   6.5358  135.969   8.7675  206.220   4.7193  201.020   6.4944 5.199722 8.028012 
1 1 1    6   11   11 o  240.814   3.5535  194.957   5.7459  191.913   8.0397  198.135   8.2151  238.895   5.0112  242.734   5.0395 -3.839493 7.106959 
1 1 1    6   11   12 o  142.845   3.2476   68.598   3.1148   66.919   4.3597   70.348   4.4518  141.061   4.6022  144.630   4.5833 -3.569046 6.495149 
1 1 1    6   11   13 o  157.566   3.2720   83.463   3.4583   89.173   4.9499   78.018   4.8337  162.834   4.5265  152.298   4.7260 10.53564 6.544033 
1 1 1    6   11   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   15 o  217.054   6.7416  158.886   9.8270   0.0000   0.0000  158.886   9.8270  ?   ?   217.054   6.7416      ?      ? 
1 1 1    6   11   16 o  148.779   3.3606   74.581   3.3532   79.130   4.7470   70.051   4.7374  153.321   4.6103  144.236   4.8907 9.085281 6.721117 
1 1 1    6   11   17 o   79.583   3.9150   21.345   2.0916   22.120   2.9692   20.581   2.9469   81.021   5.4569   78.144   5.6153 2.876747 7.829974 
1 1 1    6   11   18 o  162.526   3.3619   88.964   3.6663   89.202   5.0855   88.707   5.2905  162.762   4.6526  162.290   4.8542 0.4720001 6.723778 
1 1 1    6   11   19 f  168.767   3.3819   95.773   3.8299   91.541   5.2948  100.416   5.5466  164.864   4.7823  172.671   4.7832 -7.806549 6.763803 
1 1 1    6   11   20 o  325.363   5.1866  360.934   10.816  348.145   18.079  368.063   13.498  320.473   8.4002  330.254   6.0859 -9.780243 10.37311 
1 1 1    6   11   21 o  100.665   3.6208   34.638   2.4050   37.267   3.1972   31.211   3.6501  105.173   4.5266   96.158   5.6524 9.014816 7.241516 
1 1 1    6   11   22 o  255.152   4.8631  216.803   7.7573  229.953   13.953  210.920   9.3326  260.317   7.9811  249.986   5.5590 10.33133 9.726226 
1 1 1    6   11   23 o   77.292   5.6435   19.326   2.5728   22.432   5.2034   18.321   2.9599   80.985   9.5674   73.599   5.9884 7.385925 11.28701 
1 1 1    6   11   24 o   66.608   6.8930   16.352   2.4882   13.701   4.9771   17.236   2.8730   61.845   12.415   71.371   5.9940 -9.525066 13.78590 
1 1 1    6   11   25 o  172.513   4.6771   99.386   5.0217  105.356   9.1032   96.774   6.0207  175.846   7.7085  169.179   5.2991 6.666794 9.354241 
1 1 1    6   11   26 o   38.452   9.3439   4.8120   2.9333   3.8096   4.4713   5.5693   3.8865   36.723   13.624   40.181   12.792 -3.457680 18.68772 
1 1 1    6   11   27 o  103.732   5.6842   36.423   3.9598   0.0000   0.0000   36.423   3.9598  ?   ?   103.732   5.6842      ?      ? 
1 1 1    6   11   28 o  110.644   7.5244   41.724   5.5911   0.0000   0.0000   41.724   5.5911  ?   ?   110.644   7.5244      ?      ? 
1 1 1    6   11   29 o   41.933   8.5063   5.8349   2.2553   7.4036   4.5791   5.3325   2.5914   45.327   13.803   38.539   9.9457 6.788036 17.01260 
1 1 1    6   11   30 f   42.500   8.6299   6.2036   2.3333   7.1601   4.7299   5.8960   2.6825   44.591   14.103   40.409   9.9507 4.181538 17.25980 
1 1 1    6   11   31 o   82.388   5.6272   21.844   2.6034   26.268   5.6939   20.674   2.9273   86.797   9.7681   77.979   5.5898 8.818932 11.25440 
1 1 1    6   11   32 o   23.861   7.4783  -0.3722   1.6834   0.8798   4.4714  -0.5790   1.8171   30.275   12.792   17.446   7.7498 12.82928 14.95664 
1 1 1    6   12    0 o  182.425   7.1275  112.374   8.7018   0.0000   0.0000  112.374   8.7018  182.425   7.1275  182.425   7.1275 -0.000000 0.000000 
1 1 1    6   12    1 o  213.130   4.1280  151.800   4.9528  151.018   5.6279  154.488   10.430  212.002   3.9529  214.257   7.2483 -2.255798 8.256075 
1 1 1    6   12    2 f  308.413   4.7478  321.208   8.3530  322.280   9.5667  317.768   17.136  309.660   4.6003  307.166   8.3068 2.494232 9.495521 
1 1 1    6   12    3 o  284.421   4.5165  268.628   7.3361  265.526   8.3754  278.853   15.206  281.077   4.4370  287.764   7.8682 -6.687164 9.033014 
1 1 1    6   12    4 o   80.419   5.2987   23.579   2.0622   24.478   2.2651   19.226   4.9851   85.347   3.9518   75.492   9.8329 9.855598 10.59733 
1 1 1    6   12    5 o  496.473   6.6206  842.824   18.844  853.743   21.688  809.190   38.065  503.709   6.4114  489.237   11.585 14.47205 13.24113 
1 1 1    6   12    6 o  266.101   4.6070  234.801   7.6210  229.298   9.1302  247.444   13.839  261.138   5.2062  271.064   7.6022 -9.925110 9.213971 
1 1 1    6   12    7 o  260.476   3.6461  228.123   6.3768  234.108   9.0433  222.204   8.9933  263.877   5.1031  257.074   5.2092 6.803284 7.292243 
1 1 1    6   12    8 o  141.426   3.1037   67.232   2.9472   67.437   4.1291   67.019   4.2078  141.648   4.3407  141.205   4.4373 0.4431000 6.207316 
1 1 1    6   12    9 o  135.169   3.1186   61.404   2.8286   58.031   3.9632   64.906   4.0384  131.383   4.4917  138.954   4.3276 -7.570374 6.237267 
1 1 1    6   12   10 o   81.213   3.3837   22.254   1.8344   25.203   2.6057   19.356   2.5830   86.572   4.4818   75.853   5.0707 10.71904 6.767445 
1 1 1    6   12   11 o  284.411   3.8288  272.235   7.3131  271.435   10.346  273.034   10.339  283.992   5.4247  284.830   5.4048 -0.8376770 7.657626 
1 1 1    6   12   12 o  313.188   4.0797  330.095   8.5763  315.486   12.028  345.202   12.232  306.130   5.8507  320.246   5.6873 -14.11526 8.159451 
1 1 1    6   12   13 o  342.791   5.8839  396.689   13.543  390.462   18.944  403.198   19.369  340.047   8.2953  345.536   8.3469 -5.489014 11.76787 
1 1 1    6   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   15 o  298.753   5.9811  302.340   11.987  284.876   16.893  320.051   17.012  289.996   8.6739  307.510   8.2374 -17.51447 11.96210 
1 1 1    6   12   16 f  235.906   3.7121  187.438   5.8723  186.371   8.0771  188.635   8.5526  235.214   5.1133  236.597   5.3826 -1.383118 7.424178 
1 1 1    6   12   17 o  285.533   4.0416  275.018   7.7453  269.482   11.075  280.319   10.836  282.695   5.8334  288.371   5.5954 -5.676453 8.083138 
1 1 1    6   12   18 o  267.681   3.8727  241.512   6.9605  235.097   9.7614  248.148   9.9281  264.061   5.5045  271.302   5.4490 -7.241638 7.745410 
1 1 1    6   12   19 o  206.245   4.5260  147.120   5.8050  134.078   10.140  153.477   7.0798  199.050   7.5858  213.439   4.9392 -14.38921 9.052032 
1 1 1    6   12   20 o   56.249   6.4453   11.846   2.1161   8.7999   3.7050   13.321   2.5780   49.707   11.349   62.791   6.1136 -13.08401 12.89054 
1 1 1    6   12   21 o  195.594   4.6713  131.452   5.6017  124.250   10.136  134.619   6.7214  191.376   7.8864  199.811   5.0090 -8.435440 9.342689 
1 1 1    6   12   22 f   46.413   7.3542   6.8762   1.8244   8.6434   4.3624   6.5016   2.0085   49.030   13.027   43.796   6.8288 5.234158 14.70843 
1 1 1    6   12   23 o  194.420   4.6330  125.653   5.5303  134.161   10.289  122.197   6.5581  198.615   7.7140  190.225   5.1335 8.390213 9.266038 
1 1 1    6   12   24 o   72.534   5.9629   17.472   2.5632   19.043   5.0715   16.934   2.9706   74.387   10.152   70.680   6.2582 3.707016 11.92576 
1 1 1    6   12   25 o  157.611   4.2174   82.580   3.7679   86.952   7.9117   81.297   4.2850  159.924   7.3665  155.297   4.1086 4.626953 8.434850 
1 1 1    6   12   26 f  152.742   4.8723   80.818   4.5474   75.432   8.2405   83.177   5.4528  148.621   8.2562  156.864   5.1761 -8.242630 9.744618 
1 1 1    6   12   27 o   28.047   11.340   1.2917   3.3086   0.0000   0.0000   1.2917   3.3086  ?   ?    28.047   11.340      ?      ? 
1 1 1    6   12   28 o   91.479   5.7979   28.383   3.5619   0.0000   0.0000   28.383   3.5619  ?   ?    91.479   5.7979      ?      ? 
1 1 1    6   12   29 o   28.552   6.9247   2.6200   1.6449   1.2505   2.7048   3.4237   2.0721   25.850   10.323   31.253   9.2327 -5.402809 13.84935 
1 1 1    6   12   30 o  125.234   5.2613   54.680   3.9619   51.632   7.3850   55.912   4.6946  122.146   9.0028  128.321   5.4477 -6.175049 10.52267 
1 1 1    6   12   31 o   25.810   6.9656   1.7003   1.6258   1.7466   2.7331   1.6750   2.0226   27.011   10.500   24.609   9.1563 2.402039 13.93127 
1 1 1    6   12   32 o  150.737   4.9627   81.525   4.0931   72.780   8.6077   84.080   4.6528  144.081   8.8959  157.392   4.4019 -13.31087 9.925386 
1 1 1    6   13    0 o  141.333   7.3500   67.704   6.9332   0.0000   0.0000   67.704   6.9332  141.333   7.3500  141.333   7.3500 -0.000000 0.000000 
1 1 1    6   13    1 o  176.664   4.1463  107.966   4.0118  110.259   4.5411   99.817   8.5626  181.145   3.7329  172.183   7.4050 8.962540 8.292620 
1 1 1    6   13    2 o  427.892   5.7574  611.978   14.203  607.472   16.304  626.158   28.924  424.999   5.7124  430.784   9.9980 -5.784668 11.51480 
1 1 1    6   13    3 o  220.546   4.1490  161.606   5.1412  159.989   5.8304  167.260   10.900  218.196   3.9789  222.897   7.2819 -4.701721 8.298049 
1 1 1    6   13    4 o  241.003   4.2947  195.012   5.8507  194.687   6.6656  196.100   12.211  240.687   4.1237  241.319   7.5348 -0.6318359 8.589407 
1 1 1    6   13    5 f   45.607   6.9211   6.7118   1.5245   6.5421   1.6421   7.7705   4.1019   44.103   5.5442   47.111   12.683 -3.007195 13.84223 
1 1 1    6   13    6 o  153.732   4.1957   78.440   3.8053   77.281   4.4116   81.805   7.5213  151.622   4.3326  155.843   7.1864 -4.221039 8.391422 
1 1 1    6   13    7 o  529.255   5.8146  944.954   20.667  938.799   29.205  951.127   29.250  527.523   8.2437  530.987   8.2025 -3.464600 11.62923 
1 1 1    6   13    8 o  287.972   3.8290  279.133   7.4039  283.542   10.444  274.679   10.498  290.265   5.3576  285.679   5.4718 4.586517 7.657989 
1 1 1    6   13    9 o   80.971   3.3766   22.032   1.8289   21.819   2.4735   22.290   2.7165   80.544   4.5727   81.397   4.9695 -0.8530350 6.753210 
1 1 1    6   13   10 o   40.622   4.3003   5.5307   1.1667   5.3276   1.5584   5.7896   1.7598   39.782   5.8331   41.462   6.3202 -1.680008 8.600562 
1 1 1    6   13   11 f  280.400   3.8110  264.569   7.1758  260.122   10.066  269.163   10.232  278.005   5.3915  282.795   5.3877 -4.789978 7.622078 
1 1 1    6   13   12 o   96.026   4.0606   31.312   2.5863   32.873   3.4514   29.313   3.9056   98.805   5.2015   93.246   6.2368 5.559029 8.121170 
1 1 1    6   13   13 f   53.181   4.8095   9.3254   1.6976   7.9063   2.2153   11.344   2.6422   48.393   6.8164   57.968   6.7870 -9.575298 9.619080 
1 1 1    6   13   14 f   91.914   3.7575   28.774   2.2441   29.779   2.8630   27.172   3.6138   94.060   4.5324   89.768   5.9945 4.291893 7.515083 
1 1 1    6   13   15 o  100.336   5.8191   34.295   3.8984   31.033   5.6224   37.315   5.4102   95.658   8.7520  105.015   7.6713 -9.356750 11.63820 
1 1 1    6   13   16 o  229.574   4.6110  173.736   6.6086  189.146   11.990  167.013   7.9201  236.512   7.5489  222.637   5.2971 13.87552 9.222053 
1 1 1    6   13   17 o  200.767   4.5150  135.746   5.5580  136.982   10.230  135.228   6.6202  201.186   7.5718  200.347   4.9204 0.8396759 9.030047 
1 1 1    6   13   18 o  245.328   4.8163  202.570   7.2917  205.478   13.287  201.318   8.7224  246.277   8.0339  244.379   5.3147 1.897919 9.632698 
1 1 1    6   13   19 f   53.424   6.8704   9.7201   2.1067   10.349   4.1946   9.5081   2.4363   53.849   11.915   52.998   6.8449 0.8505402 13.74084 
1 1 1    6   13   20 f   51.221   7.0647   8.7211   2.0537   9.9710   4.2625   8.3432   2.3436   52.804   12.256   49.638   7.0304 3.165634 14.12937 
1 1 1    6   13   21 o   53.199   7.1087   9.6983   2.1338   10.247   4.3823   9.5278   2.4430   53.383   12.452   53.015   6.8616 0.3680077 14.21748 
1 1 1    6   13   22 o  110.372   4.5087   40.725   2.6932   42.181   6.0035   40.359   3.0135  111.310   8.0311  109.434   4.1004 1.876366 9.017320 
1 1 1    6   13   23 o  152.040   4.3233   75.651   3.6521   83.140   7.9669   73.659   4.1093  156.275   7.5911  147.805   4.1399 8.469360 8.646600 
1 1 1    6   13   24 o   71.852   6.6398   20.103   2.1796   14.868   5.2079   21.215   2.3998   64.403   12.492   79.302   4.5061 -14.89893 13.27967 
1 1 1    6   13   25 f  305.246   5.1721  319.210   8.9288  312.957   18.458  321.120   10.202  302.182   9.0954  308.311   4.9272 -6.129395 10.34425 
1 1 1    6   13   26 o  150.009   5.2353   76.093   5.2742   0.0000   0.0000   76.093   5.2742  ?   ?   150.009   5.2353      ?      ? 
1 1 1    6   13   27 o  143.279   7.2365   69.969   6.9631   0.0000   0.0000   69.969   6.9631  ?   ?   143.279   7.2365      ?      ? 
1 1 1    6   13   28 o  192.787   4.7341  128.903   5.0641  122.047   10.654  130.904   5.7559  188.681   8.4082  196.893   4.3530 -8.211472 9.468210 
1 1 1    6   13   29 f   33.149   7.9092   3.4521   1.6753   3.3818   4.3685   3.4642   1.8141   35.120   13.371   31.178   8.4519 3.942757 15.81848 
1 1 1    6   13   30 o   97.017   5.6848   32.718   3.3352   32.002   6.2105   33.007   3.9536   95.664   9.6669   98.369   5.9847 -2.704384 11.36951 
1 1 1    6   13   31 o  106.223   5.0530   37.186   2.9646   42.024   6.5407   35.935   3.3258  109.621   8.8846  102.825   4.8162 6.796349 10.10605 
1 1 1    6   14    0 o  128.686   7.3973   56.260   6.3446   0.0000   0.0000   56.260   6.3446  128.686   7.3973  128.686   7.3973 -0.000000 0.000000 
1 1 1    6   14    1 o  191.038   4.1576  125.248   4.3894  127.144   4.9772  118.616   9.3107  194.488   3.8107  187.587   7.3907 6.901260 8.315275 
1 1 1    6   14    2 o  149.226   4.2047   73.676   3.7446   72.202   4.3645   77.786   7.2895  146.532   4.4352  151.919   7.1448 -5.386734 8.409452 
1 1 1    6   14    3 o   61.417   5.5429   11.566   1.7333   11.008   1.8874   14.571   4.3800   57.205   4.9129   65.629   9.9376 -8.423550 11.08574 
1 1 1    6   14    4 o  223.093   4.3901  166.855   5.9660  165.806   7.0680  169.453   11.126  222.018   4.7404  224.167   7.3907 -2.148590 8.780275 
1 1 1    6   14    5 o  296.146   4.8281  287.081   8.8800  274.205   10.582  317.733   16.327  285.427   5.5206  306.865   7.9225 -21.43793 9.656203 
1 1 1    6   14    6 o   32.318   7.4254   2.1416   1.1554   1.8217   1.2054   5.7609   4.0544   23.224   7.0838   41.412   13.052 -18.18741 14.85083 
1 1 1    6   14    7 o  497.776   6.8879  835.151   21.502  830.276   26.071  845.525   38.027  496.129   7.8246  499.423   11.338 -3.293823 13.77576 
1 1 1    6   14    8 o  135.993   2.9865   62.246   2.7245   63.880   3.7974   60.512   3.9112  137.839   4.1022  134.146   4.3415 3.692932 5.972996 
1 1 1    6   14    9 o  214.206   3.3594  154.384   4.8317  154.400   6.7687  154.368   6.8994  214.221   4.7049  214.191   4.7964 0.3042603E-01 6.718767 
1 1 1    6   14   10 o  289.870   5.0159  281.690   9.2491  277.560   11.345  289.872   15.971  286.969   5.8869  292.770   8.1228 -5.801575 10.03176 
1 1 1    6   14   11 f  201.161   6.2576  136.500   8.4536   0.0000   0.0000  136.500   8.4536  ?   ?   201.161   6.2576      ?      ? 
1 1 1    6   14   12 o   96.409   5.8565   31.335   3.7918   0.0000   0.0000   31.335   3.7918  ?   ?    96.409   5.8565      ?      ? 
1 1 1    6   14   13 o  153.914   4.7723   79.363   4.7976   82.767   7.8188   77.307   6.0758  156.443   7.4420  151.385   5.9763 5.058319 9.544588 
1 1 1    6   14   14 o  164.888   4.5379   95.587   4.4494   83.329   8.2793  100.564   5.2760  156.937   7.8555  172.838   4.5454 -15.90114 9.075786 
1 1 1    6   14   15 o  130.344   5.3538   57.502   4.6806   57.141   6.7801   57.831   6.4695  129.927   7.7703  130.762   7.3672 -0.8342743 10.70762 
1 1 1    6   14   16 o   60.529   6.9579   12.458   2.4132   13.124   4.7615   12.228   2.7994   60.906   12.067   60.151   6.9299 0.7554398 13.91572 
1 1 1    6   14   17 o   31.843   7.6760   3.0692   1.6090   2.8183   4.0352   3.1167   1.7545   33.787   12.854   29.899   8.3939 3.887590 15.35197 
1 1 1    6   14   18 o  133.048   4.4717   61.270   3.1529   57.532   7.0517   62.203   3.5248  130.166   8.0669  135.931   3.8613 -5.764740 8.943373 
1 1 1    6   14   19 o   82.293   5.6283   24.718   2.6837   19.477   5.0336   26.800   3.1722   75.478   9.9303   89.108   5.3010 -13.62934 11.25663 
1 1 1    6   14   20 o   77.530   5.2731   21.115   2.0866   19.331   4.8595   21.518   2.3104   75.162   9.6272   79.899   4.3058 -4.737373 10.54618 
1 1 1    6   14   21 o  115.137   4.4461   43.020   2.7481   48.058   6.3061   41.839   3.0532  118.848   7.9009  111.427   4.0802 7.420395 8.892269 
1 1 1    6   14   22 o   44.609   7.5363   6.5455   1.7223   7.5064   4.5144   6.3818   1.8633   45.841   13.648   43.378   6.3961 2.462872 15.07252 
1 1 1    6   14   23 f  155.960   4.5037   82.309   3.8782   82.663   8.3483   82.212   4.3795  155.762   7.9808  156.158   4.1760 -0.3965912 9.007331 
1 1 1    6   14   24 o  118.534   4.5668   45.735   2.9035   50.954   6.6632   44.512   3.2258  122.183   8.1205  114.884   4.1810 7.299011 9.133636 
1 1 1    6   14   25 o   55.030   7.0521   10.248   1.9756   11.234   4.6755   10.033   2.1798   55.645   12.781   54.415   5.9648 1.229618 14.10414 
1 1 1    6   14   26 o  100.965   5.3794   34.511   3.6475   0.0000   0.0000   34.511   3.6475  ?   ?   100.965   5.3794      ?      ? 
1 1 1    6   14   27 o  121.818   5.6712   50.502   4.6046   53.007   7.0204   48.611   6.0998  124.342   8.4072  119.295   7.6138 5.046608 11.34248 
1 1 1    6   14   28 o  145.294   4.7630   72.470   3.7764   71.537   8.2085   72.720   4.2532  143.956   8.4906  146.631   4.3191 -2.675064 9.526064 
1 1 1    6   14   29 o   88.361   5.8552   27.373   3.0617   26.137   5.8605   27.837   3.5907   86.350   10.106   90.372   5.9163 -4.021751 11.71036 
1 1 1    6   14   30 f   55.257   7.5166   10.363   2.4958   12.716   4.7433   9.4623   2.9350   58.346   12.483   52.169   8.3772 6.176708 15.03328 
1 1 1    6   15    0 o   15.464   10.762  -3.6560   3.9863   0.0000   0.0000  -3.6560   3.9863   15.464   10.762   15.464   10.762 -0.000000 0.000000 
1 1 1    6   15    1 o  123.027   4.2187   50.890   3.4856   50.890   3.4856   0.0000   0.0000  123.027   4.2187  ?   ?       ?      ? 
1 1 1    6   15    2 o  142.206   4.2449   67.996   4.0539   67.996   4.0539   0.0000   0.0000  142.206   4.2449  ?   ?       ?      ? 
1 1 1    6   15    3 o  199.479   7.1219  134.129   9.5408  134.129   9.5408   0.0000   0.0000  199.479   7.1219  ?   ?       ?      ? 
1 1 1    6   15    4 o  109.625   7.4907   40.532   5.5147   40.532   5.5147   0.0000   0.0000  109.625   7.4907  ?   ?       ?      ? 
1 1 1    6   15    5 o   76.460   6.3262   19.699   3.2484   19.699   3.2484   0.0000   0.0000   76.460   6.3262  ?   ?       ?      ? 
1 1 1    6   15    6 o  196.725   5.0790  130.285   6.7101  130.285   6.7101   0.0000   0.0000  196.725   5.0790  ?   ?       ?      ? 
1 1 1    6   15    7 o  419.325   7.1669  597.156   20.182  602.635   28.568  591.698   28.515  421.262   10.098  417.388   10.173 3.874908 14.33380 
1 1 1    6   15    8 o  212.580   5.2633  152.730   7.5134  151.838   10.673  153.607   10.579  211.954   7.4979  213.206   7.3885 -1.251389 10.52653 
1 1 1    6   15    9 o   90.664   4.8189   26.522   2.3880   29.902   5.3633   25.686   2.6669   93.972   8.4985   87.357   4.5458 6.615471 9.637871 
1 1 1    6   15   10 o  211.180   6.1925  150.436   8.7824   0.0000   0.0000  150.436   8.7824  ?   ?   211.180   6.1925      ?      ? 
1 1 1    6   15   11 o  189.349   5.9836  120.952   7.6089   0.0000   0.0000  120.952   7.6089  ?   ?   189.349   5.9836      ?      ? 
1 1 1    6   15   12 o   87.549   5.0349   27.362   2.2443   23.665   5.1708   28.220   2.4912   83.516   9.2192   91.583   4.0504 -8.066719 10.06970 
1 1 1    6   15   13 o  390.207   5.5456  509.035   12.342  527.611   25.590  503.405   14.089  393.971   9.6720  386.443   5.4286 7.527954 11.09128 
1 1 1    6   15   14 o  144.105   4.3846   73.168   3.3119   65.186   7.4128   75.159   3.7019  138.739   7.9560  149.472   3.6878 -10.73346 8.769114 
1 1 1    6   15   15 o  209.913   4.5040  153.326   5.1583  141.018   11.041  156.763   5.8343  204.003   8.0587  215.823   4.0253 -11.81987 9.008048 
1 1 1    6   15   16 o  150.425   4.8394   76.286   4.8889   0.0000   0.0000   76.286   4.8889  ?   ?   150.425   4.8394      ?      ? 
1 1 1    6   15   17 o  102.173   4.6235   35.336   2.3989   35.246   5.7560   35.355   2.6390  101.859   8.4145  102.487   3.8343 -0.6278610 9.246961 
1 1 1    6   15   18 o   91.454   4.6860   24.766   2.1968   34.180   5.6039   23.056   2.3879  100.198   8.3280   82.711   4.2989 17.48719 9.372099 
1 1 1    6   15   19 f  175.721   4.6521  106.711   4.9549   99.723   9.1087  109.648   5.9051  171.193   7.9228  180.249   4.8782 -9.056396 9.304130 
1 1 1    6   15   20 o   84.536   5.6465   27.131   2.2587   20.408   5.4632   28.517   2.4806   77.071   10.555   92.001   4.0149 -14.93071 11.29291 
1 1 1    6   15   21 o  157.145   4.4205   84.476   3.7915   82.403   8.2293   85.035   4.2719  155.468   7.8819  158.822   4.0051 -3.354355 8.841091 
1 1 1    6   15   22 o   57.589   7.4152   13.184   1.9521   9.4741   4.9380   13.872   2.1252   51.091   13.984   64.087   4.9380 -12.99611 14.83032 
1 1 1    6   15   23 o  166.044   4.5759   97.195   4.1057   87.351   8.8361   99.905   4.6367  159.943   8.2262  172.144   4.0107 -12.20143 9.151875 
1 1 1    6   15   24 o   31.195   8.0530   2.2899   1.7809   4.2198   4.2070   1.8685   1.9657   37.096   13.298   25.293   9.0872 11.80377 16.10601 
1 1 1    6   15   25 o  164.124   4.9466   91.084   5.4522   0.0000   0.0000   91.084   5.4522  ?   ?   164.124   4.9466      ?      ? 
1 1 1    6   15   26 o   60.157   6.8556   12.321   2.7696   0.0000   0.0000   12.321   2.7696  ?   ?    60.157   6.8556      ?      ? 
1 1 1    6   15   27 o   85.050   5.8298   23.058   2.9114   28.940   6.0150   21.259   3.3271   91.136   9.8278   78.964   6.2740 12.17172 11.65968 
1 1 1    6   15   28 o   30.043   8.3135   1.4147   2.2198   4.2402   4.3327   0.4091   2.5848   36.833   13.454   23.253   9.7704 13.57970 16.62706 
1 1 1    6   15   29 o  104.717   5.4906   37.980   3.3587   37.776   6.6275   38.051   3.8960  103.769   9.5102  105.666   5.4903 -1.897408 10.98118 
1 1 1    6   16    0 o  205.259   4.5678  141.850   6.2896   0.0000   0.0000  141.850   6.2896  205.259   4.5678  205.259   4.5678 -0.000000 0.000000 
1 1 1    6   16    1 o  194.975   2.7667  127.648   3.4139  127.200   4.1761  128.552   5.9277  194.516   3.1968  195.433   4.5164 -0.9167480 5.533330 
1 1 1    6   16    2 f   39.364   7.8427   5.4317   1.8518   4.5447   4.3573   5.6273   2.0458   38.618   13.565   40.110   7.8758 -1.492290 15.68539 
1 1 1    6   16    3 o  271.753   3.8239  249.085   6.9623  244.660   10.149  253.020   9.5694  269.435   5.6086  274.070   5.1991 -4.635040 7.647712 
1 1 1    6   16    4 o  511.248   5.7502  884.208   19.739  898.275   28.236  870.762   27.607  515.210   8.1606  507.286   8.1034 7.924133 11.50044 
1 1 1    6   16    5 f  143.432   3.3463   69.444   3.1885   67.961   4.8524   70.570   4.2299  142.052   5.0864  144.811   4.3495 -2.759537 6.692526 
1 1 1    6   16    6 f   51.631   5.0349   8.9802   1.6155   9.0685   2.9042   8.9406   1.9440   51.757   8.3554   51.505   5.6202 0.2518044 10.06977 
1 1 1    6   16    7 o   99.322   5.5590   33.432   3.7008   34.556   5.1349   32.216   5.3386  101.091   7.5635   97.554   8.1487 3.537445 11.11796 
1 1 1    6   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    9 o  112.589   3.8106   42.643   2.8813   0.0000   0.0000   42.643   2.8813  ?   ?   112.589   3.8106      ?      ? 
1 1 1    6   16   10 o   52.032   4.8261   9.1170   1.6864   0.0000   0.0000   9.1170   1.6864  ?   ?    52.032   4.8261      ?      ? 
1 1 1    6   16   11 o  217.180   4.5969  158.840   6.7048   0.0000   0.0000  158.840   6.7048  ?   ?   217.180   4.5969      ?      ? 
1 1 1    6   16   12 o  228.244   4.7631  175.463   7.3009   0.0000   0.0000  175.463   7.3009  ?   ?   228.244   4.7631      ?      ? 
1 1 1    6   16   13 o  420.618   6.2625  605.043   16.315  589.030   29.211  612.305   19.670  415.631   10.465  425.605   6.8817 -9.973633 12.52498 
1 1 1    6   16   14 o  122.687   4.6251   52.412   3.1597   48.203   6.5733   53.676   3.6033  119.134   8.2160  126.240   4.2502 -7.106155 9.250215 
1 1 1    6   16   15 f   84.000   5.2546   22.901   2.6761   26.269   5.1673   21.666   3.1283   87.897   8.7538   80.104   5.8151 7.793167 10.50927 
1 1 1    6   16   16 o   88.041   5.0344   28.021   2.6645   22.111   4.7182   30.788   3.2286   80.561   8.7208   95.522   5.0329 -14.96065 10.06889 
1 1 1    6   16   17 f   81.778   5.5380   21.442   2.5842   25.257   5.5102   20.367   2.9260   85.926   9.5488   77.630   5.6125 8.296402 11.07605 
1 1 1    6   16   18 o  123.578   4.3169   52.570   3.2933   49.406   5.8779   54.018   3.9759  120.619   7.2563  126.537   4.6787 -5.918312 8.633885 
1 1 1    6   16   19 o  109.981   4.9957   42.532   3.1507   38.235   6.2406   44.002   3.6501  105.783   8.7845  114.178   4.7603 -8.395760 9.991400 
1 1 1    6   16   20 o  123.769   4.6651   54.609   3.0298   47.678   6.7253   56.374   3.3937  118.192   8.4728  129.346   3.9068 -11.15312 9.330180 
1 1 1    6   16   21 o   70.189   5.8605   16.932   2.0421   16.660   5.0088   16.986   2.2364   69.447   10.740   70.930   4.6948 -1.483116 11.72090 
1 1 1    6   16   22 o   42.579   7.5563   5.5771   1.6348   7.7945   4.3986   5.2217   1.7610   46.547   13.367   38.612   7.0509 7.934372 15.11268 
1 1 1    6   16   23 o   81.357   5.5816   21.204   2.2542   24.724   5.7649   20.568   2.4492   84.673   10.138   78.042   4.6730 6.630981 11.16320 
1 1 1    6   16   24 f  108.145   4.2190   39.479   3.0641   0.0000   0.0000   39.479   3.0641  ?   ?   108.145   4.2190      ?      ? 
1 1 1    6   16   25 o  108.577   5.1461   39.898   3.7524   0.0000   0.0000   39.898   3.7524  ?   ?   108.577   5.1461      ?      ? 
1 1 1    6   16   26 f   70.170   6.6894   18.247   2.1449   15.966   5.3552   18.683   2.3409   66.063   12.529   74.277   4.6928 -8.213348 13.37879 
1 1 1    6   16   27 o   94.247   5.3725   31.030   2.6174   29.803   6.0523   31.312   2.9029   92.343   9.7594   96.151   4.4956 -3.807625 10.74504 
1 1 1    6   16   28 o   91.166   5.8432   27.173   3.1830   32.653   6.3377   25.325   3.6809   96.349   9.7948   85.983   6.3744 10.36552 11.68635 
1 1 1    6   17    0 o   11.653   6.9561   0.4795   0.9623   0.0000   0.0000   0.4795   0.9623   11.653   6.9561   11.653   6.9561 -0.000000 0.000000 
1 1 1    6   17    1 o  132.563   3.3638   58.738   2.9082   61.014   4.7546   57.378   3.6761  134.556   5.2616  130.570   4.1923 3.986145 6.727579 
1 1 1    6   17    2 o   78.570   3.7881   20.496   1.8955   21.775   3.2898   19.861   2.3191   80.333   6.0979   76.806   4.4961 3.527679 7.576271 
1 1 1    6   17    3 o  191.947   3.4185  123.656   4.3836  128.178   6.5921  120.070   5.8692  195.057   5.0323  188.835   4.6281 6.222076 6.836941 
1 1 1    6   17    4 o   98.522   3.5675   32.733   2.2884   32.559   3.7190   32.839   2.9031   98.272   5.6351   98.772   4.3765 -0.4995956 7.135031 
1 1 1    6   17    5 o  130.939   3.3498   58.027   2.9023   55.894   4.4612   59.593   3.8216  128.809   5.1573  133.070   4.2764 -4.261230 6.699611 
1 1 1    6   17    6 o  101.894   3.5158   34.893   2.3468   35.312   3.7685   34.627   2.9994  102.359   5.4821  101.428   4.4033 0.9309006 7.031541 
1 1 1    6   17    7 o  183.947   7.0595  114.357   8.7209  114.357   8.7209   0.0000   0.0000  183.947   7.0595  ?   ?       ?      ? 
1 1 1    6   17    8 o  114.334   7.3588   44.221   5.6503   44.221   5.6503   0.0000   0.0000  114.334   7.3588  ?   ?       ?      ? 
1 1 1    6   17    9 o  177.697   6.0963  106.559   7.2751   0.0000   0.0000  106.559   7.2751  ?   ?   177.697   6.0963      ?      ? 
1 1 1    6   17   10 o  119.899   4.3234   45.439   2.7709   53.735   6.4819   43.584   3.0651  125.995   7.6605  113.802   4.0105 12.19257 8.646811 
1 1 1    6   17   11 o  164.107   4.1715   89.616   3.6107   93.020   8.3386   88.831   4.0057  165.733   7.4919  162.482   3.6710 3.251083 8.342908 
1 1 1    6   17   12 o  136.010   4.2754   65.490   3.0376   57.788   6.8089   67.404   3.3940  130.497   7.7693  141.522   3.5710 -11.02489 8.550720 
1 1 1    6   17   13 o   56.117   6.1727   10.014   1.5763   12.171   4.3329   9.6845   1.6923   58.627   11.415   53.607   4.7008 5.020489 12.34543 
1 1 1    6   17   14 o   70.962   5.5357   17.502   1.8386   16.557   4.8024   17.664   1.9903   69.513   10.287   72.412   4.0927 -2.899063 11.07149 
1 1 1    6   17   15 o   80.581   4.0445   21.877   2.1887   0.0000   0.0000   21.877   2.1887  ?   ?    80.581   4.0445      ?      ? 
1 1 1    6   17   16 o  127.049   3.7415   54.365   3.1923   0.0000   0.0000   54.365   3.1923  ?   ?   127.049   3.7415      ?      ? 
1 1 1    6   17   17 o  117.173   6.6798   46.538   5.2563   0.0000   0.0000   46.538   5.2563  ?   ?   117.173   6.6798      ?      ? 
1 1 1    6   17   18 o  134.857   6.2556   61.653   5.6654   0.0000   0.0000   61.653   5.6654  ?   ?   134.857   6.2556      ?      ? 
1 1 1    6   17   19 o  195.175   6.6584  129.239   8.7275   0.0000   0.0000  129.239   8.7275  ?   ?   195.175   6.6584      ?      ? 
1 1 1    6   17   20 f   64.962   5.0954   14.263   2.2230   0.0000   0.0000   14.263   2.2230  ?   ?    64.962   5.0954      ?      ? 
1 1 1    6   17   21 o  134.955   4.8564   61.521   4.4014   0.0000   0.0000   61.521   4.4014  ?   ?   134.955   4.8564      ?      ? 
1 1 1    6   17   22 o  169.118   4.7694   98.783   4.7706   93.841   9.1562  100.625   5.5891  165.667   8.2298  172.569   4.8227 -6.902618 9.538735 
1 1 1    6   17   23 o   71.216   6.8087   18.874   2.4562   15.896   5.3576   19.666   2.7637   66.250   12.500   76.182   5.4020 -9.932259 13.61739 
1 1 1    6   17   24 o   46.211   6.6461   7.2711   2.0626   0.0000   0.0000   7.2711   2.0626  ?   ?    46.211   6.6461      ?      ? 
1 1 1    6   17   25 o   57.662   6.4486   11.340   2.4972   0.0000   0.0000   11.340   2.4972  ?   ?    57.662   6.4486      ?      ? 
1 1 1    6   17   26 o   70.923   7.1349   20.215   2.2872   14.558   5.4769   21.410   2.5172   62.383   13.468   79.463   4.7170 -17.08036 14.26977 
1 1 1    6   17   27 o  135.669   4.6594   60.280   3.4131   68.167   7.7727   58.396   3.7990  140.080   8.2624  131.258   4.3097 8.821747 9.318798 
1 1 1    6   18    0 o  447.418   7.2132  675.109   21.661   0.0000   0.0000  675.109   21.661  447.418   7.2132  447.418   7.2132 -0.000000 0.000000 
1 1 1    6   18    1 o  225.850   3.5795  171.254   5.4067  178.479   8.0855  165.410   7.2716  230.117   5.2320  221.584   4.8865 8.532578 7.159009 
1 1 1    6   18    2 o  141.874   4.5071   67.672   3.8392   68.615   7.3267   67.316   4.5075  142.377   7.6626  141.370   4.7477 1.006638 9.014265 
1 1 1    6   18    3 o   55.356   4.9499   9.8988   1.6548   11.414   3.2204   9.3552   1.9290   58.034   8.2628   52.677   5.4527 5.357075 9.899755 
1 1 1    6   18    4 o  106.210   3.4647   37.616   2.4202   39.856   3.8815   36.191   3.0957  108.740   5.3151  103.680   4.4460 5.060379 6.929464 
1 1 1    6   18    5 o   78.914   4.6554   19.296   2.1264   24.547   4.5132   17.798   2.4107   85.143   7.8930   72.685   4.9387 12.45803 9.310777 
1 1 1    6   18    6 o  110.360   4.5529   41.055   3.2493   41.409   5.3861   40.852   4.0743  110.650   7.2482  110.070   5.5118 0.5800476 9.105792 
1 1 1    6   18    7 o   85.795   8.0594   24.949   4.6436   24.949   4.6436   0.0000   0.0000   85.795   8.0594  ?   ?       ?      ? 
1 1 1    6   18    8 o  176.703   7.1587  105.720   8.4952  105.720   8.4952   0.0000   0.0000  176.703   7.1587  ?   ?       ?      ? 
1 1 1    6   18    9 o  138.011   4.4505   65.337   3.6448   62.383   6.9761   66.446   4.2746  135.605   7.6603  140.417   4.5330 -4.811676 8.901011 
1 1 1    6   18   10 o  258.293   4.7964  224.653   7.6875  228.501   13.879  222.951   9.2332  259.514   7.9635  257.072   5.3482 2.442261 9.592742 
1 1 1    6   18   11 o  211.650   4.2931  153.131   4.9568  148.451   10.756  154.392   5.5852  209.162   7.6575  214.138   3.8838 -4.975906 8.586118 
1 1 1    6   18   12 o  108.177   4.3453   39.222   2.3513   40.156   5.7864   39.037   2.5734  108.670   7.9288  107.684   3.5584 0.9855118 8.690693 
1 1 1    6   18   13 o  161.161   4.2532   88.590   3.6031   86.703   8.2311   89.037   4.0074  159.712   7.6741  162.609   3.6697 -2.896866 8.506341 
1 1 1    6   18   14 o  158.001   4.7377   88.728   3.6661   78.673   8.9165   90.773   4.0218  151.820   8.7452  164.182   3.6476 -12.36197 9.475439 
1 1 1    6   18   15 o   89.863   5.0138   27.748   2.1972   26.904   5.4983   27.908   2.3969   88.710   9.2291   91.017   3.9213 -2.307106 10.02764 
1 1 1    6   18   16 o  170.833   4.2186   96.872   3.8756  102.214   8.7524   95.570   4.3224  173.264   7.5219  168.402   3.8220 4.862885 8.437200 
1 1 1    6   18   17 o   65.747   6.8502   16.236   2.4731   12.731   4.7646   17.529   2.8934   59.536   12.323   71.958   5.9875 -12.42189 13.70042 
1 1 1    6   18   18 f  158.497   5.4042   85.477   5.7399   87.239   8.4343   83.957   7.8338  159.953   7.8517  157.041   7.4279 2.912308 10.80849 
1 1 1    6   18   19 o   85.422   5.4725   24.491   2.6050   25.557   5.5831   24.195   2.9453   86.243   9.6396   84.601   5.1839 1.642746 10.94505 
1 1 1    6   18   20 o  129.412   4.6664   57.656   3.1370   55.632   7.2428   58.123   3.4805  127.526   8.4569  131.298   3.9471 -3.772247 9.332710 
1 1 1    6   18   21 o  148.779   4.5584   74.911   3.6386   75.702   8.1497   74.714   4.0664  148.744   8.1585  148.815   4.0689 -0.7084656E-01 9.116821 
1 1 1    6   18   22 o   92.024   5.0037   28.355   2.3884   29.700   5.6350   28.061   2.6370   92.891   9.0329   91.156   4.3076 1.734886 10.00743 
1 1 1    6   18   23 o   93.748   4.9044   29.779   3.0877   0.0000   0.0000   29.779   3.0877  ?   ?    93.748   4.9044      ?      ? 
1 1 1    6   18   24 o   84.121   5.3237   24.022   3.0076   0.0000   0.0000   24.022   3.0076  ?   ?    84.121   5.3237      ?      ? 
1 1 1    6   18   25 o   95.682   4.2998   31.000   2.7629   0.0000   0.0000   31.000   2.7629  ?   ?    95.682   4.2998      ?      ? 
1 1 1    6   18   26 o  100.435   4.3755   34.214   2.9512   0.0000   0.0000   34.214   2.9512  ?   ?   100.435   4.3755      ?      ? 
1 1 1    6   19    0 o  181.951   7.5515  112.268   9.1913   0.0000   0.0000  112.268   9.1913  181.951   7.5515  181.951   7.5515 -0.000000 0.000000 
1 1 1    6   19    1 o  168.091   4.6550   99.010   4.8954  106.179   6.0559   85.490   8.3161  177.437   5.0821  158.746   7.8006 18.69037 9.310011 
1 1 1    6   19    2 o  138.288   3.3136   63.979   3.0384   67.373   4.7370   61.606   3.9603  141.346   4.9903  135.230   4.3608 6.115921 6.627197 
1 1 1    6   19    3 o  214.329   3.5493  154.491   5.0880  159.594   7.5949  150.336   6.8533  217.497   5.1997  211.161   4.8327 6.335068 7.098691 
1 1 1    6   19    4 o  103.676   4.6679   35.382   3.0790   39.418   5.4070   33.445   3.7456  107.824   7.4670   99.529   5.6038 8.294487 9.335886 
1 1 1    6   19    5 o  139.881   4.5952   67.137   4.1824   61.949   6.6625   70.511   5.3729  135.221   7.3366  144.541   5.5351 -9.319748 9.190424 
1 1 1    6   19    6 o  212.305   4.8937  152.241   6.9243  154.958   10.499  150.150   9.2117  213.883   7.3092  210.728   6.5092 3.154358 9.787438 
1 1 1    6   19    7 o  118.146   7.4249   47.323   5.8912   47.323   5.8912   0.0000   0.0000  118.146   7.4249  ?   ?       ?      ? 
1 1 1    6   19    8 o   71.199   5.6959   16.122   2.6244   13.221   3.2269   21.790   4.5102   62.389   7.7016   80.010   8.3939 -17.62071 11.39179 
1 1 1    6   19    9 o  146.901   3.4768   73.048   3.4099   70.453   5.0528   75.218   4.6208  144.454   5.2084  149.347   4.6071 -4.893585 6.953645 
1 1 1    6   19   10 o   54.741   6.8147   10.747   1.9142   9.9500   4.3208   10.942   2.1352   52.584   12.431   56.899   5.5878 -4.314926 13.62949 
1 1 1    6   19   11 o  178.768   4.4255  106.932   4.8558  111.408   8.9884  105.088   5.7703  181.081   7.3912  176.455   4.8693 4.626511 8.851026 
1 1 1    6   19   12 o   35.748   7.1985   4.0200   1.1821   4.0679   4.2702   4.0161   1.2301   37.014   13.381   34.482   5.3121 2.531178 14.39691 
1 1 1    6   19   13 o  194.666   4.4250  132.252   4.5742  122.070   10.151  134.846   5.1239  189.274   7.9861  200.059   3.8137 -10.78505 8.849980 
1 1 1    6   19   14 o  137.590   4.6225   62.456   3.7848   68.051   7.4472   60.507   4.3946  141.324   7.8467  133.856   4.8886 7.468552 9.244949 
1 1 1    6   19   15 o  125.956   4.4141   53.981   2.8942   53.385   6.7108   54.118   3.2078  125.169   7.9833  126.743   3.7687 -1.574394 8.828176 
1 1 1    6   19   16 o   33.040   6.6651   4.4959   1.4396  -1.7187   4.4656   5.2166   1.5208   26.828   12.017   39.252   5.7692 -12.42342 13.33012 
1 1 1    6   19   17 o   90.575   5.2651   31.584   2.3640   22.556   5.3154   33.811   2.6395   80.998   9.7716  100.153   3.9243 -19.15444 10.53013 
1 1 1    6   19   18 f   39.985   9.4603   4.9411   3.0134   7.5635   4.7184   3.1347   3.9161   46.042   14.009   33.929   12.718 12.11310 18.92056 
1 1 1    6   19   19 o   35.311   7.8730   4.1679   1.7457   3.6839   4.3097   4.2629   1.9094   35.997   13.371   34.625   8.3158 1.371189 15.74605 
1 1 1    6   19   20 o  124.892   4.6062   51.694   3.0249   55.341   7.0534   50.872   3.3485  127.017   8.2689  122.767   4.0614 4.249596 9.212453 
1 1 1    6   19   21 o   50.026   7.7868   10.243   1.8070   6.5498   5.1118   10.770   1.9317   43.647   14.715   56.405   5.0996 -12.75842 15.57355 
1 1 1    6   19   22 f   53.199   5.4963   9.6131   1.9636   0.0000   0.0000   9.6131   1.9636  ?   ?    53.199   5.4963      ?      ? 
1 1 1    6   19   23 f  102.211   4.8744   35.430   3.3459   0.0000   0.0000   35.430   3.3459  ?   ?   102.211   4.8744      ?      ? 
1 1 1    6   19   24 o   55.564   7.7566   15.271   2.0009   5.3414   5.2710   16.943   2.1628   40.445   14.829   70.683   4.5564 -30.23748 15.51328 
1 1 1    6   19   25 o   56.131   7.5625   13.471   2.0458   8.4083   4.8717   14.555   2.2542   46.906   14.226   65.356   5.1358 -18.44975 15.12504 
1 1 1    6   20    0 o  196.690   7.3278  131.141   9.6490   0.0000   0.0000  131.141   9.6490  196.690   7.3278  196.690   7.3278 -0.000000 0.000000 
1 1 1    6   20    1 o  137.932   4.3531   65.082   3.4811   62.946   6.9255   65.804   4.0268  136.133   7.5752  139.731   4.2912 -3.598007 8.706160 
1 1 1    6   20    2 o   59.718   5.9235   11.667   2.0422   13.098   4.2344   11.233   2.3312   61.809   10.201   57.628   6.0237 4.180973 11.84700 
1 1 1    6   20    3 f  207.511   4.8072  145.815   6.6021  146.710   10.257  145.182   8.6268  207.893   7.3467  207.129   6.2018 0.7633972 9.614337 
1 1 1    6   20    4 o  130.295   4.4804   57.227   3.8011   58.470   6.2151   56.485   4.8043  131.294   7.0487  129.296   5.5329 1.998657 8.960896 
1 1 1    6   20    5 o   69.970   6.8345   20.037   2.5692   10.838   4.5159   24.440   3.1241   54.889   12.527   85.051   5.4696 -30.16193 13.66901 
1 1 1    6   20    6 o   50.076   6.2025   8.9160   1.9867   7.4613   3.0143   10.033   2.6418   45.790   10.076   54.362   7.2362 -8.572216 12.40493 
1 1 1    6   20    7 o  103.216   4.7401   34.920   3.1011   32.686   3.7518   39.738   5.5099   98.319   5.6821  108.114   7.5888 -9.794952 9.480301 
1 1 1    6   20    8 o  234.469   3.7582  186.003   5.9076  178.714   8.4948  192.830   8.2212  229.964   5.5005  238.974   5.1226 -9.010498 7.516415 
1 1 1    6   20    9 o   76.880   5.4102   19.924   2.3427   20.401   4.9261   19.784   2.6631   77.216   9.4995   76.543   5.1807 0.6736679 10.82035 
1 1 1    6   20   10 o   81.274   5.6358   24.144   2.5434   19.552   5.1128   25.655   2.9319   75.399   10.097   87.149   5.0095 -11.74983 11.27157 
1 1 1    6   20   11 o  226.639   4.6980  173.511   6.6001  176.440   11.933  172.220   7.9221  227.554   7.8085  225.725   5.2260 1.829208 9.395970 
1 1 1    6   20   12 o  114.722   4.7610   44.153   3.1886   45.658   6.3822   43.653   3.6809  115.725   8.2120  113.719   4.8198 2.006104 9.521974 
1 1 1    6   20   13 o  160.974   4.2930   88.192   3.5945   87.169   8.3419   88.425   3.9832  159.938   7.7664  162.009   3.6610 -2.071213 8.586027 
1 1 1    6   20   14 f   47.886   7.6103   8.5605   1.6159   7.0396   4.9013   8.7459   1.7116   44.896   14.373   50.876   5.0094 -5.979862 15.22051 
1 1 1    6   20   15 o  127.184   4.5018   55.474   2.9588   53.907   6.8920   55.828   3.2760  125.658   8.1670  128.710   3.7900 -3.052437 9.003550 
1 1 1    6   20   16 o  173.843   4.3971  103.159   4.0776  101.403   9.1421  103.594   4.5559  172.383   7.8969  175.304   3.8698 -2.920914 8.794111 
1 1 1    6   20   17 o  170.790   4.4153   97.180   4.0286  102.031   9.1628   96.018   4.4853  172.842   7.8938  168.738   3.9581 4.104935 8.830546 
1 1 1    6   20   18 o   53.816   7.0743   9.1485   2.0231   12.162   4.6943   8.4611   2.2420   57.784   12.463   49.848   6.6972 7.936310 14.14864 
1 1 1    6   20   19 o  114.116   5.1295   44.765   3.4368   43.680   6.7139   45.151   4.0008  112.734   8.8681  115.498   5.1579 -2.764534 10.25900 
1 1 1    6   20   20 o   88.994   5.3025   27.076   2.3208   27.323   5.7880   27.029   2.5333   88.581   9.7296   89.408   4.2191 -0.8265381 10.60497 
1 1 1    6   20   21 o  105.584   4.9138   37.402   2.6266   39.303   6.3893   37.016   2.8813  106.522   8.9315  104.646   4.0999 1.875793 9.827548 
1 1 1    6   20   22 o  138.474   4.7516   65.049   4.4188   0.0000   0.0000   65.049   4.4188  ?   ?   138.474   4.7516      ?      ? 
1 1 1    6   20   23 o  123.229   4.9318   51.632   4.0814   0.0000   0.0000   51.632   4.0814  ?   ?   123.229   4.9318      ?      ? 
1 1 1    6   21    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21    2 o  129.615   4.5712   55.376   3.7991   62.002   6.5660   52.040   4.6581  135.145   7.2345  124.085   5.5898 11.05962 9.142378 
1 1 1    6   21    3 o  280.266   5.4781  268.117   10.229  258.646   15.306  275.761   13.751  275.529   8.2717  285.004   7.1846 -9.475311 10.95629 
1 1 1    6   21    4 o  190.666   4.7684  122.218   6.0091  129.301   9.4823  117.465   7.7680  195.096   7.2372  186.236   6.2109 8.860550 9.536876 
1 1 1    6   21    5 o  116.148   3.6241   45.597   2.7726   45.512   4.3667   45.655   3.5889  115.986   5.6060  116.310   4.5946 -0.3242416 7.248261 
1 1 1    6   21    6 o   81.186   5.3113   23.518   2.3793   20.524   4.9322   24.426   2.7163   77.320   9.4986   85.051   4.7555 -7.731216 10.62250 
1 1 1    6   21    7 f   52.215   8.2407   9.9567   2.9016   6.6540   4.2861   12.751   3.9424   43.476   13.375   60.955   9.6307 -17.47944 16.48146 
1 1 1    6   21    8 o   43.585   7.5758   5.4015   1.8685   9.8310   4.2397   4.3338   2.0815   52.221   12.293   34.949   8.8572 17.27209 15.15150 
1 1 1    6   21    9 o  100.149   4.9031   33.235   2.8489   35.720   5.8081   32.447   3.2692  102.282   8.4556   98.017   4.9666 4.264893 9.806273 
1 1 1    6   21   10 o  107.894   4.5400   36.609   2.9687   46.317   5.8436   33.232   3.4466  116.638   7.4602   99.151   5.1761 17.48772 9.079982 
1 1 1    6   21   11 o  128.125   4.5640   55.167   3.4982   56.872   6.7373   54.538   4.0932  129.172   7.7665  127.079   4.7962 2.092857 9.128072 
1 1 1    6   21   12 o  200.060   4.6677  136.472   5.7097  134.353   10.486  137.365   6.8075  198.498   7.8659  201.622   5.0275 -3.124023 9.335330 
1 1 1    6   21   13 o   65.882   7.2948   14.196   2.3618   16.819   5.8636   13.689   2.5804   68.212   13.278   63.552   6.0459 4.660114 14.58952 
1 1 1    6   21   14 o   42.073   8.2182   6.0089   1.5049   5.1468   5.7831   6.0715   1.5586   41.793   15.496   42.353   5.4797 -0.5598984 16.43632 
1 1 1    6   21   15 o   31.368   7.6445   2.7835   1.3699   3.1618   4.3320   2.7415   1.4440   34.854   13.304   27.882   7.5333 6.972237 15.28909 
1 1 1    6   21   16 o  145.725   4.6017   74.046   3.4296   69.466   8.0138   75.072   3.7946  142.264   8.3879  149.187   3.7874 -6.922623 9.203338 
1 1 1    6   21   17 o  102.248   5.2391   38.133   2.6455   32.075   6.2628   39.448   2.9187   96.372   9.6766  108.123   4.0196 -11.75050 10.47828 
1 1 1    6   21   18 o  144.631   4.8986   74.464   4.1143   65.577   7.9393   77.727   4.8106  137.779   8.5804  151.484   4.7287 -13.70467 9.797137 
1 1 1    6   21   19 o  131.257   4.9082   58.932   3.9655   58.924   7.2202   58.936   4.7453  130.764   8.2218  131.749   5.3632 -0.9840698 9.816378 
1 1 1    6   21   20 o  137.654   4.5391   62.163   3.3419   69.276   7.6857   60.504   3.7111  141.584   8.0831  133.724   4.1324 7.859589 9.078169 
1 1 1    6   21   21 o   30.350   8.2696   3.3026   1.7314   0.0000   0.0000   3.3026   1.7314  ?   ?    30.350   8.2696      ?      ? 
1 1 1    6   21   22 o   89.786   4.9825   27.454   3.0043   0.0000   0.0000   27.454   3.0043  ?   ?    89.786   4.9825      ?      ? 
1 1 1    6   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22    2 f  123.905   5.3995   51.910   4.4930   0.0000   0.0000   51.910   4.4930  ?   ?   123.905   5.3995      ?      ? 
1 1 1    6   22    3 o  222.100   4.5688  165.886   6.1880  170.760   11.545  163.922   7.3297  223.910   7.6778  220.290   4.9545 3.619614 9.137567 
1 1 1    6   22    4 o  195.603   4.5731  129.356   5.3756  130.812   10.229  128.801   6.3185  195.914   7.7744  195.292   4.8177 0.6224213 9.146111 
1 1 1    6   22    5 o  280.705   5.0376  268.453   8.7378  266.620   15.788  269.262   10.491  279.315   8.4168  282.094   5.5376 -2.779358 10.07511 
1 1 1    6   22    6 o  162.682   4.3764   89.504   4.2991   90.211   8.1114   89.228   5.0698  162.790   7.4195  162.574   4.6435 0.2159119 8.752778 
1 1 1    6   22    7 o  173.339   5.3179  102.356   6.1854   97.358   8.7309  107.393   8.7641  169.033   7.6912  177.644   7.3462 -8.610611 10.63588 
1 1 1    6   22    8 o   80.269   5.3873   23.152   2.4674   19.609   4.8362   24.398   2.8688   75.565   9.5299   84.972   5.0273 -9.407715 10.77467 
1 1 1    6   22    9 o  144.046   4.9287   72.373   4.0536   66.970   8.1425   74.154   4.6740  139.899   8.6666  148.193   4.6965 -8.293213 9.857358 
1 1 1    6   22   10 o   69.372   6.0703   16.318   2.3568   16.746   4.9960   16.196   2.6729   69.593   10.690   69.151   5.7555 0.4415054 12.14053 
1 1 1    6   22   11 o  165.757   4.5149   90.463   4.5015   99.634   8.7272   87.138   5.2544  170.933   7.6025  160.580   4.8724 10.35306 9.029875 
1 1 1    6   22   12 o   33.431   7.1448   3.5355   1.5247   4.6523   3.2202   3.2128   1.7310   36.698   11.640   30.165   8.2893 6.532913 14.28953 
1 1 1    6   22   13 o   90.056   6.7250   27.315   3.0128   29.060   7.4950   26.978   3.2903   90.900   12.278   89.213   5.4919 1.687469 13.44992 
1 1 1    6   22   14 o   94.592   5.9097   30.123   3.1425   31.686   6.6588   29.675   3.5644   95.624   10.369   93.561   5.6728 2.062851 11.81936 
1 1 1    6   22   15 o   85.710   5.6984   22.954   2.1441   28.421   6.4270   22.269   2.2744   90.233   10.606   81.188   4.1713 9.044388 11.39685 
1 1 1    6   22   16 o  127.490   4.5585   56.994   3.0288   52.955   6.8867   57.962   3.3725  123.965   8.2722  131.015   3.8330 -7.050774 9.117068 
1 1 1    6   22   17 o   70.610   6.0346   16.939   2.2314   17.706   5.1806   16.764   2.4725   70.950   10.873   70.270   5.2393 0.6796646 12.06916 
1 1 1    6   22   18 o  147.360   4.7004   74.175   4.0658   74.755   8.0060   73.974   4.7198  147.047   8.1071  147.674   4.7591 -0.6270447 9.400742 
1 1 1    6   22   19 o   96.694   5.3704   33.366   2.4840   30.700   6.2421   33.868   2.7076   93.359   9.9560  100.030   4.0305 -6.670494 10.74089 
1 1 1    6   22   20 o   93.145   8.1343   30.224   5.0883   0.0000   0.0000   30.224   5.0883  ?   ?    93.145   8.1343      ?      ? 
1 1 1    6   23    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   23    1 o   61.085   11.109   13.286   4.3895   0.0000   0.0000   13.286   4.3895  ?   ?    61.085   11.109      ?      ? 
1 1 1    6   23    2 f   74.855   5.0837   17.409   2.1213   22.141   4.7518   16.231   2.3707   80.412   8.7992   69.297   5.0940 11.11526 10.16734 
1 1 1    6   23    3 o   35.650   7.3617   4.6221   1.6244   3.0476   3.9575   4.9411   1.7814   33.824   12.763   37.476   7.3409 -3.651451 14.72347 
1 1 1    6   23    4 o   62.753   6.3089   14.162   2.0625   12.878   4.4472   14.513   2.3281   60.001   11.454   65.506   5.2921 -5.504486 12.61776 
1 1 1    6   23    5 o  152.820   4.4404   79.593   4.1076   78.388   7.6726   80.078   4.8633  151.660   7.5332  153.980   4.7030 -2.319427 8.880707 
1 1 1    6   23    6 f   63.187   5.8592   11.051   2.1574   19.588   4.7284   8.8070   2.4244   75.503   9.3252   50.871   7.0965 24.63131 11.71839 
1 1 1    6   23    7 o   78.857   6.4957   21.281   3.4331   23.086   5.0308   19.707   4.6968   81.985   9.1372   75.730   9.2351 6.255562 12.99131 
1 1 1    6   23    8 o  142.413   4.7049   71.322   4.0318   63.501   7.3941   74.632   4.8098  136.240   8.0814  148.587   4.8201 -12.34682 9.409712 
1 1 1    6   23    9 o  153.187   4.6540   82.760   4.2829   73.132   7.8573   86.829   5.1085  146.129   8.0065  160.245   4.7469 -14.11597 9.307949 
1 1 1    6   23   10 o  122.624   3.7031   51.176   3.0098   49.244   4.5957   52.626   3.9828  120.497   5.6791  124.752   4.7539 -4.255043 7.406162 
1 1 1    6   23   11 o   75.083   4.4447   18.844   2.1410   20.193   3.6625   18.143   2.6388   76.973   7.0852   73.193   5.3685 3.780220 8.889334 
1 1 1    6   23   12 o  159.549   3.7255   85.564   3.9694   93.530   6.0153   79.420   5.2830  166.029   5.3949  153.068   5.1393 12.96165 7.450981 
1 1 1    6   23   13 o   59.986   5.2209   12.391   1.9765   12.175   3.4214   12.499   2.4214   59.374   8.5805   60.597   5.9502 -1.222195 10.44174 
1 1 1    6   23   14 o   53.540   8.3405   11.714   2.4567   7.5853   5.5140   12.737   2.7441   46.015   15.280   61.065   6.6913 -15.04962 16.68101 
1 1 1    6   23   15 o  206.293   4.4798  138.446   4.8889  156.943   11.455  134.327   5.4059  213.275   7.9976  199.310   4.0388 13.96489 8.959499 
1 1 1    6   23   16 o  101.330   5.6527   37.487   2.6065   32.754   6.8494   38.289   2.8185   96.264   10.595  106.396   3.9446 -10.13217 11.30533 
1 1 1    6   23   17 o   66.853   6.9850   18.700   2.1962   11.924   4.8702   20.430   2.4606   56.149   13.147   77.557   4.7241 -21.40754 13.97007 
1 1 1    6   23   18 o   98.596   5.1991   33.310   2.7870   34.248   6.1328   33.066   3.1287   98.589   9.2627   98.603   4.7248 -0.1373291E-01 10.39814 
1 1 1    6   24    0 o   22.423   13.741   1.5436   3.9674   0.0000   0.0000   1.5436   3.9674   22.423   13.741   22.423   13.741 -0.000000 0.000000 
1 1 1    6   24    1 o   68.608   7.9761   16.716   3.5722   17.414   4.8768   15.907   5.2473   70.850   10.250   66.366   12.224 4.484497 15.95219 
1 1 1    6   24    2 o   79.032   5.3393   19.290   2.2179   24.831   5.3900   18.161   2.4335   84.804   9.4641   73.261   4.9461 11.54298 10.67861 
1 1 1    6   24    3 o   59.634   6.2763   12.264   1.9196   12.668   4.3675   12.168   2.1371   59.337   11.374   59.932   5.3099 -0.5950241 12.55251 
1 1 1    6   24    4 o   89.982   5.0984   27.861   2.6079   27.168   5.3414   28.078   2.9883   88.857   8.9510   91.108   4.8841 -2.250832 10.19684 
1 1 1    6   24    5 o  173.036   3.6442  102.218   4.1856   94.413   6.2703  108.491   5.6214  166.905   5.5941  179.167   4.6719 -12.26248 7.288341 
1 1 1    6   24    6 o   80.061   4.1662   21.773   2.2066   21.600   3.4210   21.896   2.8876   79.717   6.3902   80.406   5.3475 -0.6895905 8.332499 
1 1 1    6   24    7 o  134.242   4.7259   60.471   4.0761   58.300   5.0347   64.599   6.9441  131.060   5.7202  137.423   7.5243 -6.362747 9.451752 
1 1 1    6   24    8 o   69.783   4.4131   16.107   2.0237   18.957   3.3016   14.392   2.5613   74.522   6.5970   65.043   5.8636 9.478355 8.826203 
1 1 1    6   24    9 o   92.709   4.0190   29.424   2.4650   27.949   3.7731   30.522   3.2559   90.559   6.2040   94.860   5.1109 -4.300720 8.038086 
1 1 1    6   24   10 o   52.636   6.7796   10.537   1.9893   8.3438   3.9095   11.303   2.3107   47.642   12.174   57.631   5.9704 -9.988598 13.55921 
1 1 1    6   24   11 o   58.683   5.0417   11.453   1.9342   13.319   3.2027   10.381   2.4267   62.242   7.6620   55.124   6.5551 7.118294 10.08344 
1 1 1    6   24   12 o   48.242   6.4960   8.3722   1.9954   7.6996   3.2024   8.7991   2.5512   45.916   10.600   50.568   7.5122 -4.652496 12.99203 
1 1 1    6   24   13 o   95.943   4.3055   31.919   2.6627   29.646   4.3425   33.289   3.3707   92.913   6.9593   98.973   5.0712 -6.059845 8.610940 
1 1 1    6   24   14 o  125.166   5.2200   55.561   3.7862   50.921   7.3985   57.207   4.4070  120.639   9.1319  129.692   5.0598 -9.052696 10.43998 
1 1 1    6   24   15 o   51.905   8.6752   12.549   2.5459   4.1504   6.6562   13.989   2.7555   39.997   16.115   63.812   6.4298 -23.81549 17.35049 
1 1 1    6   25    0 o   80.540   9.4039   22.997   4.9052   0.0000   0.0000   22.997   4.9052   80.540   9.4039   80.540   9.4039 -0.000000 0.000000 
1 1 1    6   25    1 o  135.205   5.6176   63.045   5.0764   60.433   7.4547   65.303   6.9321  132.407   8.3836  138.003   7.4797 -5.596115 11.23519 
1 1 1    6   25    2 o  126.272   5.4725   54.763   4.6395   55.743   6.5292   53.765   6.5936  127.452   7.6281  125.092   7.8488 2.360329 10.94496 
1 1 1    6   25    3 o  101.830   3.6984   34.986   2.4779   36.127   3.9467   34.244   3.1835  103.095   5.7004  100.564   4.7137 2.531036 7.396872 
1 1 1    6   25    4 f   27.520   6.8357   2.3958   1.5673   1.3675   2.6784   2.9313   1.9328   25.961   10.302   29.079   8.9874 -3.118546 13.67141 
1 1 1    6   25    5 o   86.311   4.0546   25.626   2.3021   23.763   3.5611   26.963   3.0173   83.459   6.3535   89.163   5.0390 -5.703316 8.109205 
1 1 1    6   25    6 o   46.512   6.2114   7.9306   1.8264   6.4053   2.9024   8.9304   2.3500   41.950   10.363   51.075   6.8511 -9.125130 12.42288 
1 1 1    6   25    7 o   39.973   8.0314   5.7215   2.1935   5.4592   2.7403   6.1893   3.6595   38.749   10.339   41.198   12.293 -2.449936 16.06272 
1 1 1    6   25    8 o   33.751   6.9258   4.3194   1.7321   2.0050   3.0355   5.4367   2.1091   28.564   11.076   38.939   8.3180 -10.37500 13.85154 
1 1 1    6   25    9 o   53.568   5.4150   9.9653   1.8743   9.6572   3.0741   10.148   2.3647   52.698   8.6862   54.438   6.4683 -1.739838 10.82999 
1 1 1    6   25   10 o   76.665   4.6204   20.251   2.3094   19.720   3.7136   20.586   2.9491   75.642   7.3104   77.689   5.6524 -2.046700 9.240767 
1 1 1    6   25   11 o   30.553   7.2680   2.9632   1.7029   4.0457   2.8906   2.3879   2.1074   33.925   11.054   27.181   9.4399 6.744143 14.53604 
1 1 1    6   25   12 o   66.858   4.9199   15.136   2.1348   16.550   3.5670   14.346   2.6647   69.045   7.6926   64.671   6.1355 4.374336 9.839787 
1 1 1    6   26    0 o   53.642   13.138   11.540   4.0994   0.0000   0.0000   11.540   4.0994   53.642   13.138   53.642   13.138 -0.000000 0.000000 
1 1 1    6   26    1 o   68.577   7.4072   16.924   3.2811   13.743   4.6073   20.197   4.6738   61.137   11.647   76.018   9.1551 -14.88121 14.81439 
1 1 1    6   26    2 o   44.660   8.7532   7.6565   2.9911   11.013   3.9236   2.9991   4.6217   54.805   11.042   34.515   13.585 20.29002 17.50633 
1 1 1    6   26    3 f   95.754   4.0708   31.685   2.4772   30.049   4.1910   32.563   3.0711   93.564   6.6698   97.944   4.6689 -4.380257 8.141548 
1 1 1    6   26    4 o   54.946   6.3238   11.713   1.9409   8.6455   3.6227   12.948   2.2986   48.281   11.362   61.611   5.5554 -13.33006 12.64763 
1 1 1    6   26    5 o   43.789   6.5051   7.0515   1.8215   6.0710   2.9887   7.6309   2.2975   40.563   10.785   47.016   7.2764 -6.453869 13.01015 
1 1 1    6   26    6 f  120.689   3.7814   49.742   3.0105   49.362   4.7099   50.004   3.9145  120.120   5.8385  121.259   4.8069 -1.139694 7.562717 
1 1 1    6   26    7 o   27.251   8.0706   1.0548   2.2685   1.3020   2.6409   0.3589   4.4309   25.415   10.182   29.087   12.524 -3.672112 16.14111 
1 1 1    7    0    1 o  216.324   6.7058  157.814   9.7208   0.0000   0.0000  157.814   9.7208  216.324   6.7058  216.324   6.7058 -0.000000 0.000000 
1 1 1    7    0    2 f  292.293   5.4442  288.019   10.670  288.614   15.092  287.426   15.087  292.596   7.6925  291.990   7.7061 -0.000000 0.000000 
1 1 1    7    0    3 o   69.928   5.3906   16.994   2.4354   14.766   3.3614   19.456   3.5333   64.798   8.0610   75.057   7.1592 -0.000000 0.000000 
1 1 1    7    0    4 o  202.136   4.6774  137.794   6.3340  137.235   8.9715  138.350   8.9439  201.723   6.6387  202.549   6.5909 -0.000000 0.000000 
1 1 1    7    0    5 o  319.471   5.7651  343.950   12.348  336.264   17.460  351.642   17.467  315.880   8.2432  323.061   8.0621 -0.000000 0.000000 
1 1 1    7    0    6 o  518.817   8.1352  907.964   28.314  905.956   40.046  909.970   40.037  518.240   11.519  519.394   11.491 -0.000000 0.000000 
1 1 1    7    0    7 o  499.011   7.8972  839.472   26.435  844.151   37.412  834.807   37.358  500.405   11.145  497.616   11.192 -0.000000 0.000000 
1 1 1    7    0    8 o  111.013   4.8723   41.869   3.5975   42.367   5.2066   41.414   4.9764  111.629   7.0085  110.398   6.7704 -0.000000 0.000000 
1 1 1    7    0    9 o  517.008   8.1420  900.640   28.238  907.199   39.982  894.111   39.886  518.894   11.486  515.123   11.543 -0.000000 0.000000 
1 1 1    7    0   10 o  472.060   7.6028  750.581   24.071  766.664   34.098  734.604   33.985  477.122   10.654  466.997   10.850 -0.000000 0.000000 
1 1 1    7    0   11 f   28.283   10.361   3.9085   2.5818   3.1067   3.8036   4.5935   3.5157   26.111   14.565   30.455   14.741 -0.000000 0.000000 
1 1 1    7    0   12 o  417.356   6.9848  586.683   19.552  587.321   27.732  586.053   27.571  417.578   9.9016  417.133   9.8543 -0.000000 0.000000 
1 1 1    7    0   13 o  656.883   14.141  1456.14   62.317   0.0000   0.0000  1456.14   62.317  656.883   14.141  656.883   14.141 -0.000000 0.000000 
1 1 1    7    0   14 o  503.313   8.0573  854.108   27.187  891.540   38.567  817.138   38.329  514.330   11.178  492.296   11.608 -0.000000 0.000000 
1 1 1    7    0   15 o   43.973   10.684   8.6837   2.9428   6.7470   4.3567   10.309   3.9908   37.258   16.509   50.688   13.567 -0.000000 0.000000 
1 1 1    7    0   16 f   84.241   5.8775   24.873   3.1887   27.591   4.3503   21.717   4.6876   89.701   7.3342   78.781   9.1864 -0.000000 0.000000 
1 1 1    7    0   17 o  425.236   7.1723  610.190   20.445  585.783   28.873  634.731   28.953  416.654   10.333  433.818   9.9496 -0.000000 0.000000 
1 1 1    7    0   18 o   99.384   5.6886   33.913   3.7355   33.457   5.3830   34.336   5.1880   98.670   8.2566  100.098   7.8276 -0.000000 0.000000 
1 1 1    7    0   19 o   21.739   9.3684   1.2183   2.5131   2.3723   4.0542   0.4981   3.2026   24.637   14.479   18.840   11.893 -0.000000 0.000000 
1 1 1    7    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   22 o  239.792   5.4685  194.485   8.7797  192.771   12.615  196.094   12.227  238.731   7.8877  240.853   7.5763 -0.000000 0.000000 
1 1 1    7    0   23 o  187.499   5.1697  119.057   6.4782  111.487   9.1234  126.754   9.2000  181.416   7.5178  193.583   7.0983 -0.000000 0.000000 
1 1 1    7    0   24 o  266.478   5.7169  240.365   10.194  224.724   14.393  256.105   14.439  257.689   8.3369  275.267   7.8248 -0.000000 0.000000 
1 1 1    7    0   25 o   77.688   6.1859   21.139   3.1209   20.520   4.3488   21.796   4.4813   76.468   8.7669   78.909   8.7294 -0.000000 0.000000 
1 1 1    7    0   26 o   54.262   8.3314   11.257   2.6493   11.073   3.5717   11.482   3.9502   54.080   11.135   54.443   12.396 -0.000000 0.000000 
1 1 1    7    0   27 o   33.598   10.813   5.6916   2.6777   6.2179   3.2804   4.6406   4.6357   36.615   14.088   30.582   16.408 -0.000000 0.000000 
1 1 1    7    0   28 o  155.946   5.2824   82.652   5.4894   81.384   7.4784   84.133   8.0834  154.706   7.2339  157.186   7.6997 -0.000000 0.000000 
1 1 1    7    0   29 o   40.319   12.060   7.4005   3.5830   11.696   5.4988   4.2310   4.7235   51.057   17.754   29.580   16.327 -0.000000 0.000000 
1 1 1    7    0   30 o   65.275   9.2543   17.950   3.1858   22.549   4.1126   11.050   5.0378   80.555   7.7679   49.995   16.800 -0.000000 0.000000 
1 1 1    7    0   31 o   73.053   8.7873   19.529   3.8965   22.783   5.8220   16.889   5.2443   79.296   11.675   66.810   13.136 -0.000000 0.000000 
1 1 1    7    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   34 o  147.858   5.8062   75.112   5.6751   75.564   8.6131   74.765   7.5442  148.028   8.7337  147.688   7.6533 -0.000000 0.000000 
1 1 1    7    0   35 o   91.999   5.7105   29.301   3.2953   30.374   5.6208   28.738   4.0676   92.757   9.2331   91.240   6.7222 -0.000000 0.000000 
1 1 1    7    1    0 o  172.276   6.2035  100.168   7.1561   0.0000   0.0000  100.168   7.1561  172.276   6.2035  172.276   6.2035 -0.000000 0.000000 
1 1 1    7    1    1 o  269.991   5.1919  245.642   9.4130  248.619   13.283  242.639   13.341  271.642   7.2811  268.340   7.4033 3.302185 10.38378 
1 1 1    7    1    2 o  125.866   3.7414   51.892   3.0123   48.957   3.6847   57.807   5.2308  120.669   4.5469  131.062   5.9429 -10.39281 7.482768 
1 1 1    7    1    3 o  166.701   3.1297   93.429   3.5027   90.588   4.9449   96.289   4.9621  164.156   4.4855  169.247   4.3657 -5.091583 6.259331 
1 1 1    7    1    4 o  173.385   3.1896  101.065   3.7122  104.905   5.2629   97.262   5.2370  176.666   4.4359  170.104   4.5843 6.562775 6.379124 
1 1 1    7    1    5 o  303.731   3.9436  310.218   8.0438  313.411   11.392  307.044   11.360  305.291   5.5563  302.170   5.5978 3.120239 7.887215 
1 1 1    7    1    6 o  317.394   4.9388  337.645   9.9545  334.802   12.205  343.295   17.205  315.521   5.7598  319.267   8.0243 -3.746368 9.877521 
1 1 1    7    1    7 o  313.556   4.0434  330.558   8.5142  333.393   12.031  327.713   12.051  314.905   5.6887  312.207   5.7477 2.697998 8.086854 
1 1 1    7    1    8 o  290.155   3.8957  282.966   7.5909  280.489   10.732  285.445   10.738  288.883   5.5318  291.426   5.4868 -2.543365 7.791391 
1 1 1    7    1    9 o  201.296   3.4303  136.167   4.6367  134.073   6.5627  138.253   6.5519  199.750   4.8922  202.843   4.8097 -3.092911 6.860527 
1 1 1    7    1   10 f  408.034   4.8207  559.730   13.210  561.002   18.691  558.461   18.671  408.497   6.8133  407.571   6.8215 0.9266357 9.641315 
1 1 1    7    1   11 o   97.541   3.7846   31.931   2.4719   28.674   3.4279   35.460   3.5679   92.362   5.5264  102.719   5.1722 -10.35608 7.569164 
1 1 1    7    1   12 o  162.340   3.4382   88.548   3.7483   89.575   5.3214   87.536   5.2806  163.274   4.8531  161.406   4.8716 1.868927 6.876413 
1 1 1    7    1   13 o  414.350   6.1444  586.392   16.027  602.847   19.668  553.870   27.650  423.338   6.9179  405.363   10.157 17.97525 12.28889 
1 1 1    7    1   14 o  490.255   5.5789  809.082   18.358  842.750   26.023  775.728   25.901  500.431   7.7431  480.079   8.0337 20.35117 11.15781 
1 1 1    7    1   15 o  386.366   4.7217  502.351   12.251  497.110   17.314  507.605   17.337  384.344   6.7080  388.388   6.6469 -4.043671 9.443458 
1 1 1    7    1   16 o  403.500   5.9614  548.186   15.227  547.352   18.642  549.859   26.395  403.272   6.8834  403.728   9.7352 -0.4551697 11.92286 
1 1 1    7    1   17 o   90.940   3.8266   27.820   2.3363   27.923   3.2688   27.712   3.3405   91.115   5.3421   90.766   5.4802 0.3488693 7.653156 
1 1 1    7    1   18 o  165.576   3.5188   92.056   3.9082   86.278   5.4043   98.390   5.6586  160.137   5.0252  171.015   4.9270 -10.87773 7.037591 
1 1 1    7    1   19 o  151.725   5.0582   77.444   5.1412   75.591   6.9932   79.623   7.5841  149.770   6.9528  153.680   7.3484 -3.910080 10.11633 
1 1 1    7    1   20 o  117.926   6.5873   46.906   5.2169   46.906   5.2169   0.0000   0.0000  117.926   6.5873  ?   ?       ?      ? 
1 1 1    7    1   21 o   73.112   6.8490   18.585   3.2638   15.924   5.0422   20.503   4.2819   68.386   10.979   77.838   8.1912 -9.451828 13.69791 
1 1 1    7    1   22 o   24.339   6.8055   1.1199   1.6399   0.8735   2.5021   1.3054   2.1714   24.381   9.8603   24.298   9.3826 0.8330727E-01 13.61097 
1 1 1    7    1   23 o   87.984   3.6821   26.550   2.1361   29.740   2.8835   22.670   3.1801   93.981   4.5687   81.986   5.7757 11.99545 7.364215 
1 1 1    7    1   24 o   66.487   4.4551   14.950   1.9837   13.665   2.8039   16.238   2.8069   63.606   6.5641   69.369   6.0252 -5.762726 8.910107 
1 1 1    7    1   25 o  116.360   3.5791   45.716   2.7912   46.489   3.8462   44.856   4.0569  117.419   4.8776  115.302   5.2392 2.117378 7.158175 
1 1 1    7    1   26 o  139.317   3.6699   65.288   3.4276   69.801   5.0275   61.369   4.6853  143.798   5.2060  134.837   5.1741 8.961411 7.339882 
1 1 1    7    1   27 o  140.194   3.7786   66.525   3.5477   64.519   5.1670   68.314   4.8797  138.154   5.5691  142.234   5.1086 -4.079605 7.557259 
1 1 1    7    1   28 o  166.368   4.0671   93.851   4.5342   87.430   6.4474  100.134   6.3778  160.676   5.9750  172.060   5.5194 -11.38463 8.134174 
1 1 1    7    1   29 f  141.032   3.7838   67.680   3.5487   70.960   4.7709   63.619   5.3094  144.958   4.9008  137.106   5.7663 7.851746 7.567604 
1 1 1    7    1   30 o   77.725   4.4777   21.175   2.2530   17.130   3.4658   24.136   2.9649   70.957   7.2730   84.494   5.2252 -13.53725 8.955411 
1 1 1    7    1   31 o   52.250   5.9459   9.6071   1.9551   9.9834   2.4828   8.9930   3.1720   54.188   6.8226   50.311   9.7401 3.876534 11.89188 
1 1 1    7    1   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   33 f  103.550   6.4467   37.342   4.4102   36.130   6.8111   38.216   5.7873  101.781   9.9645  105.319   8.1823 -3.537613 12.89345 
1 1 1    7    1   34 o   34.277   9.0942   2.3424   2.8037   6.3145   4.8746   0.3787   3.4274   42.305   14.369   26.250   11.151 16.05422 18.18846 
1 1 1    7    1   35 o   43.254   9.4350   7.1843   2.9951   5.1701   5.3501   8.1037   3.6145   39.925   14.884   46.584   11.599 -6.658485 18.86994 
1 1 1    7    2    0 o  248.072   7.1338  207.474   11.863   0.0000   0.0000  207.474   11.863  248.072   7.1338  248.072   7.1338 -0.000000 0.000000 
1 1 1    7    2    1 o   82.019   4.6413   22.977   2.5152   25.125   3.3756   20.297   3.7712   86.413   5.8166   77.625   7.2341 8.787933 9.282551 
1 1 1    7    2    2 o   91.186   4.7861   28.000   2.9297   28.941   4.1424   27.059   4.1440   92.723   6.6523   89.650   6.8830 3.072975 9.572263 
1 1 1    7    2    3 o   75.964   4.8379   19.232   2.4398   18.245   3.1833   20.638   3.7982   73.636   6.4373   78.293   7.2237 -4.657570 9.675767 
1 1 1    7    2    4 o  307.868   5.6681  319.239   11.719  321.621   16.563  316.851   16.583  309.022   7.9812  306.714   8.0506 2.307922 11.33629 
1 1 1    7    2    5 o  376.242   5.5484  476.438   13.188  477.514   22.949  475.908   16.115  376.375   9.0793  376.110   6.3801 0.2654419 11.09680 
1 1 1    7    2    6 f  384.260   4.7908  501.155   12.244  539.260   16.634  456.094   18.089  400.406   6.1860  368.114   7.3170 32.29187 9.581538 
1 1 1    7    2    7 o  166.131   3.9962   94.300   4.2048   97.593   5.2002   88.081   7.1465  170.422   4.5437  161.841   6.5752 8.580811 7.992400 
1 1 1    7    2    8 o   89.819   3.6720   27.107   2.2147   26.625   3.1129   27.602   3.1517   89.009   5.2077   90.629   5.1782 -1.619873 7.343983 
1 1 1    7    2    9 o  616.191   6.6389  1278.13   27.473  1274.21   38.847  1282.05   38.857  615.243   9.4020  617.139   9.3755 -1.895691 13.27770 
1 1 1    7    2   10 f  891.760   9.2477  2682.32   55.382  2669.13   78.311  2695.52   78.334  889.557   13.109  893.963   13.048 -4.405701 18.49545 
1 1 1    7    2   11 o  618.826   8.2762  1300.80   32.331  1318.81   39.632  1264.96   55.898  625.770   9.4306  611.882   13.603 13.88788 16.55236 
1 1 1    7    2   12 f  399.846   4.8010  537.623   12.886  557.054   18.266  518.366   18.183  407.048   6.6818  392.643   6.8957 14.40524 9.601935 
1 1 1    7    2   13 o  509.802   5.7272  874.952   19.605  855.084   27.697  894.902   27.753  503.988   8.1831  515.616   8.0149 -11.62747 11.45431 
1 1 1    7    2   14 o  326.201   4.2627  357.788   9.3370  350.136   13.165  365.534   13.245  322.688   6.0748  329.714   5.9815 -7.026306 8.525352 
1 1 1    7    2   15 o  351.259   4.4499  415.110   10.497  420.338   14.891  409.946   14.799  353.460   6.2732  349.059   6.3130 4.401123 8.899840 
1 1 1    7    2   16 o  194.230   3.5204  126.824   4.5919  126.230   6.4665  127.427   6.5217  193.772   4.9692  194.688   4.9880 -0.9156799 7.040831 
1 1 1    7    2   17 o  505.589   7.1725  874.262   22.801  833.208   39.505  894.768   27.920  495.999   11.860  515.180   8.0699 -19.18051 14.34498 
1 1 1    7    2   18 o   85.284   3.7653   24.085   2.0954   22.912   2.6371   26.095   3.4512   82.531   4.7579   88.038   5.8372 -5.507683 7.530638 
1 1 1    7    2   19 o   86.274   5.9332   25.261   3.3938   26.056   4.4977   24.211   5.1715   87.898   7.6194   84.649   9.0970 3.248909 11.86639 
1 1 1    7    2   20 o  182.380   5.0877  111.980   6.2189  107.240   8.4735  117.513   9.1559  178.226   7.0794  186.534   7.3088 -8.308151 10.17531 
1 1 1    7    2   21 o   70.255   6.1121   15.405   2.6338   20.008   5.0979   13.730   3.0762   76.756   9.8898   63.753   7.1849 13.00309 12.22415 
1 1 1    7    2   22 o  181.311   5.5532  112.232   6.6663  104.725   10.119  117.988   8.8606  175.770   8.5727  186.852   7.0611 -11.08121 11.10633 
1 1 1    7    2   23 o  154.930   3.6255   80.844   3.7694   81.974   5.4515   79.809   5.2178  155.958   5.2049  153.901   5.0483 2.056778 7.251013 
1 1 1    7    2   24 f  188.312   3.6590  119.518   4.6273  119.863   6.5321  119.171   6.5558  188.587   5.1576  188.037   5.1915 0.5497894 7.317965 
1 1 1    7    2   25 o   79.356   4.1400   21.338   2.1798   21.728   2.8834   20.816   3.3299   80.245   5.3505   78.467   6.3191 1.778282 8.280025 
1 1 1    7    2   26 o  226.267   4.7433  173.086   6.7733  172.374   8.2648  174.543   11.821  225.903   5.4477  226.631   7.7665 -0.7285156 9.486658 
1 1 1    7    2   27 f  170.581   5.3119   99.397   6.0535   91.248   8.7592  106.847   8.3757  163.727   7.9662  177.436   7.0289 -13.70938 10.62382 
1 1 1    7    2   28 f   66.139   8.0593   15.361   3.5015   16.413   5.0138   14.360   4.8922   68.927   10.831   63.351   11.937 5.576153 16.11856 
1 1 1    7    2   29 o   84.650   6.8387   24.697   3.8723   26.221   5.3646   23.039   5.5952   87.488   9.1304   81.812   10.184 5.676712 13.67750 
1 1 1    7    2   30 o  185.213   5.6018  117.031   6.9655  115.353   9.9292  118.656   9.7740  183.862   8.0414  186.563   7.8010 -2.700867 11.20357 
1 1 1    7    2   31 o   40.731   9.1451   5.7934   2.8447   6.8138   3.8367   4.5476   4.2394   43.562   12.477   37.901   13.374 5.660847 18.29014 
1 1 1    7    2   32 o  232.480   5.7230  184.745   8.9213  179.461   12.216  190.782   13.059  229.008   7.9432  235.952   8.2413 -6.944077 11.44608 
1 1 1    7    2   33 o   70.559   8.3375   18.251   3.6984   16.165   5.9055   19.597   4.7439   65.984   13.772   75.133   9.4018 -9.148849 16.67497 
1 1 1    7    2   34 o   39.857   9.3025   4.2796   2.4610   8.9181   5.4881   3.1121   2.7534   48.740   15.158   30.974   10.788 17.76557 18.60502 
1 1 1    7    2   35 o   60.958   5.2395   13.282   2.0251   11.390   3.3297   14.393   2.5512   57.060   8.6892   64.857   5.8574 -7.796711 10.47907 
1 1 1    7    3    0 o  204.029   6.7077  140.391   9.1684   0.0000   0.0000  140.391   9.1684  204.029   6.7077  204.029   6.7077 -0.000000 0.000000 
1 1 1    7    3    1 o  224.876   5.0240  170.439   7.4693  212.060   10.853  132.980   10.296  251.044   6.4371  198.709   7.7152 52.33469 10.04793 
1 1 1    7    3    2 o  219.173   5.5784  162.761   7.9696  166.001   10.173  157.614   12.822  222.096   6.8207  216.251   8.8292 5.845322 11.15687 
1 1 1    7    3    3 o  318.707   8.1796  342.139   17.507   0.0000   0.0000  342.139   17.507  ?   ?   318.707   8.1796      ?      ? 
1 1 1    7    3    4 o   95.554   4.9620   30.730   3.1782   28.267   4.4492   33.296   4.5415   91.637   7.2297   99.470   6.7984 -7.833214 9.924074 
1 1 1    7    3    5 o   65.588   6.5072   14.929   2.6905   19.873   3.8711   10.309   3.7421   76.833   7.5022   54.343   10.634 22.49047 13.01432 
1 1 1    7    3    6 o  413.806   6.8888  577.004   19.144  580.530   27.099  573.491   27.049  415.071   9.7215  412.541   9.7631 2.530273 13.77767 
1 1 1    7    3    7 o  552.590   7.3169  1019.88   25.715  1001.72   31.508  1056.12   44.499  545.565   8.5997  559.615   11.840 -14.04968 14.63389 
1 1 1    7    3    8 f  294.628   3.9238  291.759   7.7634  294.822   10.973  288.690   10.985  296.178   5.5168  293.078   5.5811 3.099518 7.847589 
1 1 1    7    3    9 o  255.224   3.6881  218.898   6.3209  221.687   8.9297  216.098   8.9486  256.854   5.1767  253.593   5.2544 3.261276 7.376137 
1 1 1    7    3   10 o  222.180   3.7222  166.733   5.5171  157.262   8.1465  174.757   7.4984  216.310   5.6079  228.050   4.8961 -11.73994 7.444441 
1 1 1    7    3   11 o  713.736   7.5621  1716.63   36.246  1737.02   51.281  1696.28   51.237  717.985   10.635  709.487   10.753 8.498291 15.12430 
1 1 1    7    3   12 o  414.322   4.9172  577.533   13.668  609.700   19.394  545.786   19.267  425.805   6.7820  402.839   7.1218 22.96622 9.834341 
1 1 1    7    3   13 o  333.265   4.2985  373.462   9.6200  378.145   13.602  368.776   13.607  335.358   6.0397  331.172   6.1181 4.186035 8.597045 
1 1 1    7    3   14 o  289.968   4.0357  282.719   7.8588  284.125   11.137  281.324   11.091  290.686   5.7051  289.249   5.7096 1.436615 8.071370 
1 1 1    7    3   15 o  327.477   4.2707  360.840   9.3821  383.012   13.348  339.193   13.189  337.435   5.8904  317.518   6.1854 19.91718 8.541426 
1 1 1    7    3   16 o  437.133   6.2969  645.994   17.444  638.638   30.058  649.730   21.421  434.963   10.290  439.304   7.2608 -4.340851 12.59379 
1 1 1    7    3   17 o  209.212   3.8087  146.784   5.3334  152.863   7.9327  141.769   7.2049  213.140   5.5420  205.284   5.2261 7.855881 7.617469 
1 1 1    7    3   18 o  125.572   5.0778   52.800   4.2676   48.563   5.7600   57.954   6.3542  120.028   7.1458  131.115   7.2163 -11.08764 10.15565 
1 1 1    7    3   19 o  164.978   4.9932   91.871   5.5232   94.243   7.6589   89.301   7.9727  167.221   6.8200  162.735   7.2951 4.486115 9.986483 
1 1 1    7    3   20 o  274.624   4.0211  254.209   7.4147  248.627   10.487  259.788   10.485  271.598   5.7496  277.649   5.6230 -6.051758 8.042127 
1 1 1    7    3   21 o  134.271   5.4334   60.914   4.8853   61.556   7.2037   60.367   6.6476  134.893   7.9519  133.649   7.4064 1.244110 10.86680 
1 1 1    7    3   22 o   34.114   9.0103   3.0413   2.7887   2.1613   4.1984   3.7362   3.7306   32.863   12.943   35.364   12.538 -2.501427 18.02069 
1 1 1    7    3   23 o  127.931   5.3953   55.030   4.6049   58.463   7.0006   52.412   6.1137  131.383   7.9342  124.479   7.3134 6.903931 10.79064 
1 1 1    7    3   24 o  271.853   5.8042  250.309   10.591  258.731   15.296  242.554   14.677  276.229   8.2457  267.477   8.1708 8.751312 11.60837 
1 1 1    7    3   25 o  112.710   4.8704   42.801   3.4249   43.505   6.1211   42.481   4.1322  113.221   8.0503  112.199   5.4840 1.021950 9.740752 
1 1 1    7    3   26 o  178.409   4.5905  108.278   5.1753  109.255   6.3438  106.332   8.9487  179.879   5.2514  176.939   7.5309 2.940262 9.181022 
1 1 1    7    3   27 f  103.476   4.1068   36.069   2.8455   32.432   3.9018   40.200   4.1588   97.910   5.9340  109.042   5.6792 -11.13169 8.213688 
1 1 1    7    3   28 o  129.821   3.8674   57.002   3.3709   55.199   4.7385   58.850   4.7964  127.733   5.5238  131.909   5.4144 -4.175644 7.734900 
1 1 1    7    3   29 o   99.068   4.1928   33.074   2.7814   29.933   3.7934   36.727   4.0904   93.995   6.0094  104.142   5.8485 -10.14738 8.385566 
1 1 1    7    3   30 o   51.649   6.6101   9.6518   2.1797   11.697   2.9447   7.1729   3.2420   58.609   7.4814   44.690   10.900 13.91906 13.22021 
1 1 1    7    3   31 o   33.165   8.8023   2.6675   2.6691   1.3444   3.5000   4.5064   4.1262   28.736   11.648   37.594   13.200 -8.857445 17.60461 
1 1 1    7    3   32 f  270.542   4.2800  248.463   7.7748  254.290   11.004  242.655   10.987  273.741   5.9857  267.342   6.1194 6.399109 8.560091 
1 1 1    7    3   33 o  127.186   5.5609   56.648   4.6529   64.111   6.2889   47.622   6.9162  136.975   6.8367  117.398   8.7723 19.57674 11.12176 
1 1 1    7    3   34 o   34.234   9.3105   2.9958   3.1652  -0.4285   5.2305   4.9742   3.9757   30.464   13.355   38.004   12.976 -7.540037 18.62107 
1 1 1    7    3   35 o   63.477   5.0025   13.602   2.1018   15.789   3.3359   12.162   2.7065   67.542   7.3543   59.411   6.7834 8.131172 10.00503 
1 1 1    7    4    0 f  140.215   6.7580   66.545   6.3299   0.0000   0.0000   66.545   6.3299  140.215   6.7580  140.215   6.7580 -0.000000 0.000000 
1 1 1    7    4    1 o  451.603   10.336  688.256   31.347  688.256   31.347   0.0000   0.0000  451.603   10.336  ?   ?       ?      ? 
1 1 1    7    4    2 o  338.309   6.0043  385.620   13.642  386.245   19.289  384.995   19.296  338.584   8.4829  338.033   8.4999 0.5505981 12.00865 
1 1 1    7    4    3 o  165.896   4.6540   92.555   5.1834   95.942   7.4124   89.314   7.2511  168.867   6.5361  162.925   6.6272 5.942352 9.308048 
1 1 1    7    4    4 o  344.872   6.0996  400.657   14.125  392.555   19.958  408.788   19.994  341.369   8.7056  348.376   8.5458 -7.007080 12.19911 
1 1 1    7    4    5 o  482.238   10.909  784.190   35.330   0.0000   0.0000  784.190   35.330  ?   ?   482.238   10.909      ?      ? 
1 1 1    7    4    6 o  257.740   5.2666  223.450   9.1158  221.902   12.907  224.990   12.876  256.847   7.4828  258.632   7.4134 -1.785065 10.53328 
1 1 1    7    4    7 o  427.009   7.8996  618.041   22.176  632.507   28.761  596.832   34.824  433.379   9.8819  420.639   12.327 12.73981 15.79925 
1 1 1    7    4    8 o  290.079   5.4269  289.209   9.3102  269.813   17.821  296.489   10.919  283.130   9.3725  297.028   5.4737 -13.89810 10.85381 
1 1 1    7    4    9 f  135.404   3.3131   61.584   3.0122   63.152   4.2959   60.067   4.2248  137.100   4.6658  133.708   4.7050 3.391220 6.626173 
1 1 1    7    4   10 o  333.768   4.2250  374.526   9.4699  370.758   13.395  378.292   13.390  332.087   6.0060  335.449   5.9439 -3.361267 8.449958 
1 1 1    7    4   11 o  264.663   3.9169  235.762   6.9445  229.781   10.111  241.101   9.5541  261.472   5.7583  267.853   5.3113 -6.381561 7.833798 
1 1 1    7    4   12 o  315.200   4.1551  334.041   8.7956  333.938   12.449  334.144   12.429  315.151   5.8819  315.249   5.8707 -0.9796143E-01 8.310296 
1 1 1    7    4   13 o  175.987   3.5001  104.086   4.1354  103.883   5.7758  104.299   5.9238  175.813   4.8918  176.161   5.0072 -0.3480072 7.000104 
1 1 1    7    4   14 o  329.553   4.2907  365.338   9.4960  367.770   13.418  362.897   13.441  330.655   6.0425  328.452   6.0934 2.202942 8.581498 
1 1 1    7    4   15 o  165.210   4.3486   90.163   4.5211   87.229   5.4636   96.535   8.0522  161.074   5.0508  169.346   7.0802 -8.272003 8.697113 
1 1 1    7    4   16 o  282.321   5.7176  268.524   10.839  274.401   15.477  262.869   15.184  285.353   8.0765  279.290   8.0954 6.062561 11.43524 
1 1 1    7    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   19 o  157.774   7.9648   84.079   8.4393   84.079   8.4393   0.0000   0.0000  157.774   7.9648  ?   ?       ?      ? 
1 1 1    7    4   20 o  157.361   4.4128   81.402   4.3101   89.081   7.9132   78.163   5.1393  162.377   7.2566  152.345   5.0232 10.03223 8.825622 
1 1 1    7    4   21 o   73.176   4.4075   18.059   2.1654   18.424   3.1082   17.714   3.0184   73.893   6.2634   72.459   6.2029 1.434280 8.815086 
1 1 1    7    4   22 o  251.583   5.6437  214.059   9.5301  218.162   13.754  210.270   13.217  253.880   8.0668  249.287   7.8950 4.592789 11.28739 
1 1 1    7    4   23 o   44.834   9.3478   6.9477   2.9618   7.4505   4.6913   6.6144   3.8191   46.258   13.945   43.410   12.452 2.848221 18.69561 
1 1 1    7    4   24 o  141.489   3.5945   67.334   3.4109   62.931   4.7016   72.226   4.9560  136.613   5.1246  146.365   5.0420 -9.752304 7.189090 
1 1 1    7    4   25 o   76.849   4.1538   19.903   2.1408   20.723   3.1300   19.182   2.9344   78.327   5.9503   75.371   5.7973 2.956642 8.307561 
1 1 1    7    4   26 f   66.951   4.9501   15.218   2.2193   13.804   3.1198   16.667   3.1576   63.771   7.2847   70.130   6.7043 -6.358837 9.900216 
1 1 1    7    4   27 o   30.464   7.5914   2.8250   1.9258   2.8779   2.5950   2.7602   2.8730   30.322   10.479   30.607   10.987 -0.2853394 15.18273 
1 1 1    7    4   28 o   89.659   4.4616   27.244   2.6844   27.235   3.7244   27.253   3.8725   89.660   6.1853   89.658   6.4315 0.2395630E-02 8.923107 
1 1 1    7    4   29 o   28.020   7.2048   1.9829   1.7805   3.4228   2.7420   0.9331   2.3412   32.270   10.778   23.770   9.5644 8.499529 14.40961 
1 1 1    7    4   30 o   97.406   5.4022   32.192   3.4065   31.802   4.2717   32.874   5.6455   96.785   6.5721   98.027   8.5757 -1.242012 10.80435 
1 1 1    7    4   31 o  204.667   5.5499  144.249   7.5685  158.756   10.472  128.383   10.951  215.797   7.2257  193.537   8.4258 22.25995 11.09980 
1 1 1    7    4   32 o  108.863   4.1852   40.221   3.0593   39.717   4.2794   40.749   4.3752  108.170   5.8909  109.555   5.9466 -1.385490 8.370479 
1 1 1    7    4   33 o  156.111   3.9588   82.802   4.1488   82.283   5.7790   83.355   5.9597  155.628   5.5293  156.594   5.6670 -0.9652252 7.917633 
1 1 1    7    4   34 o   36.999   9.7006   4.1072   3.2907   2.1681   4.8435   5.7696   4.4846   33.494   13.655   40.503   13.782 -7.008129 19.40122 
1 1 1    7    4   35 o   89.686   4.5160   27.636   2.7093   27.760   4.0162   27.533   3.6701   89.779   6.6612   89.593   6.0997 0.1859131 9.032067 
1 1 1    7    5    0 o  268.940   7.5295  243.727   13.575   0.0000   0.0000  243.727   13.575  268.940   7.5295  268.940   7.5295 -0.000000 0.000000 
1 1 1    7    5    1 f  147.587   3.8630   74.428   3.2188   75.474   3.6799   71.018   6.6412  149.882   3.6559  145.292   6.8064 4.590225 7.726085 
1 1 1    7    5    2 o  102.833   5.0166   35.842   3.1390   36.213   3.7314   34.947   5.8056  103.790   5.3533  101.875   8.4857 1.915466 10.03323 
1 1 1    7    5    3 o  325.920   5.0571  355.443   10.395  351.911   12.654  362.776   18.232  323.540   5.8237  328.299   8.2694 -4.759277 10.11422 
1 1 1    7    5    4 o  347.170   4.2752  405.186   9.9664  413.429   14.130  397.026   14.059  350.686   5.9997  343.653   6.0919 7.033386 8.550313 
1 1 1    7    5    5 f  139.202   4.0596   65.452   3.4893   65.956   4.1890   64.310   6.3060  140.109   4.4519  138.295   6.7898 1.813736 8.119156 
1 1 1    7    5    6 o  334.564   6.0522  376.711   13.594  388.837   19.265  364.687   19.184  339.937   8.4387  329.191   8.6777 10.74561 12.10432 
1 1 1    7    5    7 f  890.610   18.581  2687.86  111.135   0.0000   0.0000  2687.86  111.135  ?   ?   890.610   18.581      ?      ? 
1 1 1    7    5    8 o  590.883   9.1371  1177.88   36.242  1219.86   51.339  1136.16   51.171  601.425   12.711  580.341   13.129 21.08386 18.27418 
1 1 1    7    5    9 o  522.868   8.2839  922.219   29.088  928.550   41.179  915.915   41.094  524.665   11.687  521.071   11.743 3.593201 16.56778 
1 1 1    7    5   10 o  352.191   6.2936  417.431   14.886  417.090   21.075  417.772   21.028  352.046   8.9142  352.337   8.8868 -0.2901611 12.58724 
1 1 1    7    5   11 o  205.545   7.2142  142.127   9.9583   0.0000   0.0000  142.127   9.9583  ?   ?   205.545   7.2142      ?      ? 
1 1 1    7    5   12 o  416.531   7.0557  584.734   19.735  575.898   27.947  593.522   27.871  413.379   10.067  419.684   9.8888 -6.304504 14.11130 
1 1 1    7    5   13 o  391.002   9.6316  515.437   25.291  515.437   25.291   0.0000   0.0000  391.002   9.6316  ?   ?       ?      ? 
1 1 1    7    5   14 o  182.514   4.6752  114.084   5.1871  107.400   9.5200  116.906   6.1859  178.556   7.9391  186.473   4.9396 -7.917374 9.350338 
1 1 1    7    5   15 f  148.830   3.6271   74.289   3.6202   69.269   4.9897   79.869   5.2605  143.532   5.1765  154.128   5.0822 -10.59554 7.254281 
1 1 1    7    5   16 o  319.966   5.0566  341.682   10.350  355.465   17.713  334.538   12.753  324.665   8.1239  315.267   6.0233 9.397491 10.11326 
1 1 1    7    5   17 o  363.002   6.3960  445.058   15.585  426.208   21.814  464.712   22.274  355.129   9.1464  370.875   8.9430 -15.74686 12.79193 
1 1 1    7    5   18 o  166.202   4.8867   93.118   5.4526   94.520   7.6523   91.673   7.7714  167.482   6.8034  164.922   7.0166 2.560608 9.773403 
1 1 1    7    5   19 o  175.860   3.4938  104.094   4.1245  103.202   5.7384  105.047   5.9323  175.087   4.8803  176.634   5.0010 -1.546814 6.987662 
1 1 1    7    5   20 o  195.844   4.2641  127.721   5.3841  135.029   9.0877  123.769   6.6834  200.001   6.7660  191.688   5.1917 8.312668 8.528297 
1 1 1    7    5   21 o  152.794   3.5924   78.653   3.6861   78.116   5.1957   79.197   5.2304  152.268   5.0809  153.319   5.0798 -1.050598 7.184701 
1 1 1    7    5   22 f  282.023   4.0790  268.245   7.7240  275.569   10.963  261.025   10.884  285.858   5.7105  278.188   5.8260 7.669861 8.157966 
1 1 1    7    5   23 o  142.472   5.1754   68.528   4.9443   66.467   6.7722   70.880   7.2354  140.200   7.1926  144.744   7.4434 -4.543594 10.35074 
1 1 1    7    5   24 o   92.935   4.8442   28.447   2.8588   26.921   3.4717   31.661   5.0387   89.277   5.7904   96.593   7.7675 -7.316360 9.688299 
1 1 1    7    5   25 o   67.760   4.7113   15.561   2.1415   16.340   3.0186   14.772   3.0385   69.485   6.4687   66.036   6.8515 3.449234 9.422699 
1 1 1    7    5   26 o   95.056   4.0282   30.489   2.5666   29.609   3.5048   31.506   3.7691   93.594   5.5760   96.518   5.8149 -2.924576 8.056317 
1 1 1    7    5   27 o  143.827   4.6014   70.845   4.1693   72.308   5.1121   67.938   7.2055  146.308   5.2028  141.345   7.5909 4.962891 9.202715 
1 1 1    7    5   28 o  108.419   4.1813   39.788   3.0437   38.658   4.2973   40.925   4.3115  106.864   5.9879  109.974   5.8378 -3.110535 8.362645 
1 1 1    7    5   29 o  150.853   3.8382   76.958   3.8849   76.575   5.3751   77.378   5.6214  150.482   5.3187  151.225   5.5351 -0.7429047 7.676375 
1 1 1    7    5   30 o   60.662   7.3426   12.841   2.8988   12.541   3.8346   13.242   4.4284   60.408   9.4522   60.917   11.239 -0.5089149 14.68513 
1 1 1    7    5   31 o   33.247   8.0594   2.4936   1.9469   1.3679   2.2178   6.2767   4.0658   24.458   9.4718   42.036   13.042 -17.57790 16.11877 
1 1 1    7    5   32 o   24.364   6.8847   1.0728   1.7180   0.4803   2.4947   1.6071   2.3693   23.120   9.6483   25.607   9.8238 -2.486593 13.76939 
1 1 1    7    5   33 o   90.060   4.2774   27.756   2.5289   28.190   3.2659   27.107   3.9967   91.091   5.3387   89.030   6.6845 2.061195 8.554790 
1 1 1    7    5   34 o  135.537   5.8447   63.759   5.3170   60.894   7.4610   66.715   7.5791  132.376   8.3926  138.698   8.1368 -6.322479 11.68945 
1 1 1    7    6    0 o  631.097   13.591  1343.01   57.542   0.0000   0.0000  1343.01   57.542  631.097   13.591  631.097   13.591 -0.000000 0.000000 
1 1 1    7    6    1 o  440.108   6.6821  653.203   18.552  655.203   22.660  649.138   32.307  441.337   7.6453  438.878   10.961 2.458740 13.36414 
1 1 1    7    6    2 f  497.616   8.9765  835.902   29.984  856.237   42.147  815.062   42.667  503.791   12.457  491.440   12.928 12.35059 17.95298 
1 1 1    7    6    3 o   63.894   5.8060   13.158   2.4278   16.413   4.0259   11.297   3.0435   69.837   8.5839   57.951   7.8202 11.88588 11.61201 
1 1 1    7    6    4 o  525.748   8.2717  931.888   29.205  941.374   41.328  922.426   41.275  528.430   11.646  523.067   11.750 5.363708 16.54342 
1 1 1    7    6    5 o  664.929   14.255  1492.92   63.657   0.0000   0.0000  1492.92   63.657  ?   ?   664.929   14.255      ?      ? 
1 1 1    7    6    6 o  558.442   8.7055  1051.32   32.647  1041.33   46.179  1061.31   46.161  555.778   12.372  561.105   12.250 -5.327209 17.41091 
1 1 1    7    6    7 o  414.861   6.9755  579.592   19.431  592.752   27.524  566.515   27.436  419.568   9.7683  410.155   9.9605 9.413177 13.95107 
1 1 1    7    6    8 o  185.878   5.0290  116.278   6.2718  110.405   8.8644  122.166   8.8750  181.168   7.2858  190.588   6.9339 -9.420654 10.05793 
1 1 1    7    6    9 o  305.916   5.8477  314.796   12.012  322.308   17.094  307.468   16.883  309.524   8.2235  302.308   8.3161 7.216278 11.69542 
1 1 1    7    6   10 f  313.918   5.1317  332.069   10.077  329.975   17.835  333.051   12.213  313.084   8.4824  314.753   5.7779 -1.668549 10.26336 
1 1 1    7    6   11 o  432.787   5.0519  630.117   14.682  638.716   20.785  621.553   20.743  435.738   7.1028  429.835   7.1860 5.903564 10.10387 
1 1 1    7    6   12 o  116.144   4.8664   45.326   3.6890   45.633   5.9756   45.136   4.6893  116.435   7.6420  115.852   6.0272 0.5834808 9.732757 
1 1 1    7    6   13 f  317.486   4.1910  339.067   8.9359  339.386   12.641  338.749   12.634  317.636   5.9259  317.337   5.9281 0.2984314 8.382066 
1 1 1    7    6   14 o  211.821   3.7027  150.348   5.2582  140.914   7.1973  161.148   7.7006  204.719   5.2350  218.924   5.2377 -14.20502 7.405332 
1 1 1    7    6   15 o   70.502   4.7936   16.812   2.2457   19.864   3.2063   13.874   3.1464   76.825   6.2146   64.179   7.3001 12.64626 9.587136 
1 1 1    7    6   16 o   39.647   7.9700   5.3260   2.2111   4.4613   2.9035   6.5198   3.4115   36.189   10.984   43.104   11.551 -6.915306 15.94001 
1 1 1    7    6   17 o  155.827   4.7722   81.960   4.9844   86.753   6.9937   77.013   7.1055  160.484   6.4891  151.169   6.9991 9.315353 9.544381 
1 1 1    7    6   18 o  216.365   3.7749  157.214   5.4601  153.662   7.3417  161.611   8.1676  213.661   5.1166  219.070   5.5516 -5.409332 7.549783 
1 1 1    7    6   19 f  175.027   3.5165  103.093   4.1314  101.029   5.7348  105.320   5.9568  173.212   4.9300  176.843   5.0157 -3.631210 7.032974 
1 1 1    7    6   20 o  281.679   4.0310  267.380   7.6233  259.008   10.676  276.090   10.889  277.175   5.7353  286.182   5.6657 -9.007782 8.061918 
1 1 1    7    6   21 o   33.501   6.9040   3.7652   1.6390   3.0864   2.1400   4.7280   2.5489   30.286   9.4730   36.716   10.046 -6.430277 13.80794 
1 1 1    7    6   22 o  111.904   3.7362   42.228   2.8061   40.561   3.9722   43.888   3.9645  109.690   5.3923  114.118   5.1730 -4.428192 7.472465 
1 1 1    7    6   23 o  203.375   5.3989  140.373   7.3567  130.805   10.480  149.667   10.329  196.458   7.9434  210.293   7.3140 -13.83469 10.79776 
1 1 1    7    6   24 o  224.061   7.8774  170.300   11.853  170.300   11.853   0.0000   0.0000  224.061   7.8774  ?   ?       ?      ? 
1 1 1    7    6   25 o  142.293   3.6839   68.357   3.5200   68.062   4.9385   68.661   5.0185  141.986   5.1791  142.600   5.2404 -0.6142120 7.367820 
1 1 1    7    6   26 o  244.306   3.9626  201.741   6.5010  198.776   9.1358  204.781   9.2528  242.486   5.6101  246.125   5.5979 -3.639053 7.925230 
1 1 1    7    6   27 o  218.899   3.8757  162.091   5.6962  157.261   8.0205  167.007   8.0911  215.592   5.5396  222.207   5.4220 -6.615799 7.751442 
1 1 1    7    6   28 o   62.160   5.4950   13.445   2.2438   15.518   3.0497   10.999   3.3129   67.609   6.7168   56.711   8.6986 10.89743 10.99003 
1 1 1    7    6   29 o   37.362   8.5832   4.7042   2.5105   5.8664   3.4739   3.4339   3.6320   40.670   11.938   34.055   12.336 6.614643 17.16644 
1 1 1    7    6   30 o   86.960   5.9181   25.815   3.4516   24.137   4.7630   27.671   5.0089   83.976   8.4457   89.943   8.2925 -5.967598 11.83615 
1 1 1    7    6   31 o   71.241   4.7113   17.223   2.2498   18.103   3.3079   16.466   3.0690   72.916   6.7552   69.566   6.5690 3.349442 9.422573 
1 1 1    7    6   32 o   83.914   4.6246   24.146   2.5939   25.811   3.5889   22.326   3.7531   87.037   6.1400   80.792   6.9172 6.244530 9.249225 
1 1 1    7    6   33 f  118.104   4.0595   47.596   3.2140   50.229   4.5104   44.880   4.5811  121.490   5.5282  114.719   5.9463 6.771049 8.119014 
1 1 1    7    6   34 o   89.214   5.6178   27.954   2.8113   28.246   3.2090   26.989   5.8298   91.048   5.2482   87.379   9.9346 3.669487 11.23569 
1 1 1    7    7    0 o  114.260   7.5730   44.448   5.7525   0.0000   0.0000   44.448   5.7525  114.260   7.5730  114.260   7.5730 -0.000000 0.000000 
1 1 1    7    7    1 o  339.598   6.0914  388.046   13.889  399.037   19.707  377.198   19.578  344.383   8.5210  334.812   8.7072 9.571411 12.18287 
1 1 1    7    7    2 f  335.580   4.8495  373.432   9.4205  368.509   10.819  388.868   19.159  331.173   4.8644  339.986   8.3909 -8.812714 9.698977 
1 1 1    7    7    3 f  350.491   5.1172  417.642   10.315  422.046   11.880  404.148   20.796  354.412   4.9912  346.569   8.9349 7.842957 10.23445 
1 1 1    7    7    4 f  582.585   7.8113  1147.62   28.692  1155.95   35.066  1130.74   49.907  586.121   8.9086  579.048   12.834 7.073547 15.62270 
1 1 1    7    7    5 o  287.941   4.5747  275.782   8.4416  269.121   10.416  288.533   14.411  282.978   5.4808  292.905   7.3262 -9.926697 9.149439 
1 1 1    7    7    6 o  186.160   3.3089  116.628   4.1304  110.646   5.8918  122.409   5.7921  181.454   4.8349  190.866   4.5187 -9.411194 6.617780 
1 1 1    7    7    7 f  420.371   5.3504  594.334   15.103  604.539   21.464  584.326   21.256  423.947   7.5389  416.794   7.5941 7.153046 10.70072 
1 1 1    7    7    8 f  254.578   4.5374  213.778   7.2671  206.564   8.7770  229.502   12.959  247.926   5.2715  261.229   7.3867 -13.30278 9.074767 
1 1 1    7    7    9 o  168.416   5.2964   95.586   5.9573   94.016   8.8653   96.879   8.0442  167.134   7.8983  169.699   7.0585 -2.564651 10.59272 
1 1 1    7    7   10 o  631.746   9.7110  1349.25   41.200  1353.49   58.298  1345.01   58.234  632.743   13.719  630.748   13.748 1.994629 19.42203 
1 1 1    7    7   11 o  175.958   4.6787  104.090   4.9248  104.300   9.4317  104.011   5.7746  176.007   7.9793  175.910   4.8881 0.9732056E-01 9.357486 
1 1 1    7    7   12 o  416.584   4.9421  584.200   13.824  596.835   19.581  571.643   19.521  421.085   6.9242  412.084   7.0537 9.001465 9.884246 
1 1 1    7    7   13 o  349.737   5.2841  406.959   11.791  396.642   14.472  427.330   20.335  343.362   6.2759  356.112   8.5030 -12.75058 10.56819 
1 1 1    7    7   14 o  235.466   3.6970  186.467   5.8457  187.489   8.2330  185.429   8.3016  236.118   5.1920  234.813   5.2644 1.305466 7.393955 
1 1 1    7    7   15 o   74.368   5.4976   18.894   2.7104   21.277   3.7225   16.205   3.9541   79.456   6.9761   69.280   8.4987 10.17657 10.99513 
1 1 1    7    7   16 o  220.241   4.9643  163.434   7.3407  161.520   10.243  165.453   10.525  218.923   6.9672  221.559   7.0735 -2.636810 9.928566 
1 1 1    7    7   17 o  165.002   3.5366   91.651   3.9169   89.683   5.5902   93.549   5.4897  163.254   5.0989  166.749   4.9022 -3.495041 7.073192 
1 1 1    7    7   18 o  165.140   3.4603   91.825   3.8371   92.043   5.3862   91.601   5.4676  165.343   4.8507  164.938   4.9361 0.4052429 6.920589 
1 1 1    7    7   19 f  296.645   4.1033  296.624   8.1742  294.806   11.487  298.488   11.634  295.728   5.7839  297.561   5.8221 -1.833466 8.206687 
1 1 1    7    7   20 f   88.329   3.6935   26.410   2.1759   22.864   3.0778   29.954   3.0765   82.352   5.5651   94.305   4.8577 -11.95252 7.386990 
1 1 1    7    7   21 o  124.119   3.5410   51.895   2.9469   51.776   4.0534   52.028   4.2920  123.979   4.8683  124.258   5.1433 -0.2791824 7.081935 
1 1 1    7    7   22 o   25.366   6.7412   1.6176   1.5510   1.5945   2.0800   1.6465   2.3278   24.865   9.2786   25.868   9.7817 -1.002974 13.48233 
1 1 1    7    7   23 o  126.735   3.6013   54.188   3.0645   53.309   4.3525   55.051   4.3155  125.710   5.1556  127.761   5.0296 -2.051437 7.202575 
1 1 1    7    7   24 o  114.559   5.2293   44.377   3.8783   44.998   6.4182   44.019   4.8675  115.040   8.3076  114.077   6.3535 0.9627304 10.45860 
1 1 1    7    7   25 f   82.710   4.1982   23.143   2.3304   22.077   3.2813   24.228   3.3102   80.776   6.0488   84.644   5.8233 -3.867653 8.396347 
1 1 1    7    7   26 f  126.388   3.8127   53.900   3.2279   48.771   4.4829   59.423   4.6517  120.127   5.5569  132.648   5.2218 -12.52058 7.625332 
1 1 1    7    7   27 o  105.296   3.9941   37.420   2.8199   34.598   3.8977   40.519   4.0847  101.127   5.7392  109.465   5.5564 -8.338470 7.988232 
1 1 1    7    7   28 o  190.985   3.8188  123.491   4.8928  129.124   6.8874  117.752   6.9519  195.425   5.2478  186.546   5.5492 8.878754 7.637600 
1 1 1    7    7   29 o  115.503   5.3127   45.259   4.1119   42.626   5.5934   48.356   6.0654  111.877   7.4446  119.129   7.5815 -7.251717 10.62548 
1 1 1    7    7   30 o   35.806   8.1115   3.5353   2.1376   2.0328   2.5580   7.0134   3.8918   27.525   10.286   44.087   12.545 -16.56188 16.22293 
1 1 1    7    7   31 o   40.140   7.2348   5.7089   1.9515   4.9310   2.6045   6.7047   2.9467   37.129   10.153   43.150   10.310 -6.021374 14.46968 
1 1 1    7    7   32 o  119.486   4.0086   48.530   3.2139   48.654   4.4571   48.396   4.6386  119.675   5.5456  119.296   5.7898 0.3792953 8.017221 
1 1 1    7    7   33 o  110.682   4.1652   41.744   3.0926   40.599   4.2536   43.028   4.5042  109.099   5.8056  112.264   5.9743 -3.164917 8.330479 
1 1 1    7    7   34 o   25.938   7.8063   0.5486   2.2997  -0.4461   4.0238   1.0312   2.8026   26.580   11.681   25.296   10.358 1.284279 15.61250 
1 1 1    7    8    0 o  197.239   7.1079  131.241   9.3874   0.0000   0.0000  131.241   9.3874  197.239   7.1079  197.239   7.1079 -0.000000 0.000000 
1 1 1    7    8    1 o  395.919   6.2238  527.953   15.524  528.570   18.928  526.685   27.131  396.439   7.1095  395.398   10.217 1.040497 12.44753 
1 1 1    7    8    2 o   98.122   4.5801   31.624   2.6513   30.841   3.0665   33.944   5.2767   95.801   4.7663  100.442   7.8226 -4.641472 9.160287 
1 1 1    7    8    3 o  136.233   4.1850   64.392   3.1432   65.984   3.5698   58.900   6.6302  140.147   3.7929  132.320   7.4612 7.827087 8.369934 
1 1 1    7    8    4 o  599.897   9.1551  1211.67   36.884  1211.67   36.884   0.0000   0.0000  599.897   9.1551  ?   ?       ?      ? 
1 1 1    7    8    5 o  146.105   3.2541   71.790   3.1898   68.707   4.5367   74.804   4.4859  142.998   4.7241  149.212   4.4766 -6.214005 6.508268 
1 1 1    7    8    6 f  563.186   7.5066  1071.43   26.820  1059.43   46.122  1077.57   32.967  560.494   12.253  565.878   8.6750 -5.383118 15.01319 
1 1 1    7    8    7 o  249.430   3.6332  209.116   6.0852  213.259   8.6164  204.993   8.5950  251.897   5.0935  246.963   5.1823 4.933685 7.266338 
1 1 1    7    8    8 o  317.344   4.1151  338.598   8.7696  342.728   12.408  334.476   12.396  319.280   5.7869  315.408   5.8521 3.871613 8.230139 
1 1 1    7    8    9 o  414.284   4.8743  577.340   13.560  589.453   19.210  565.313   19.142  418.621   6.8330  409.947   6.9531 8.673798 9.748609 
1 1 1    7    8   10 o  199.656   5.2307  134.458   6.9981  125.606   9.9727  143.045   9.8226  193.149   7.6882  206.162   7.0946 -13.01305 10.46143 
1 1 1    7    8   11 o  257.932   5.5392  224.042   9.5920  231.975   13.671  216.349   13.462  262.436   7.7567  253.428   7.9098 9.008392 11.07839 
1 1 1    7    8   12 o   91.495   5.8461   27.898   3.4636   27.091   4.3263   29.338   5.7803   89.710   7.1809   93.280   9.2271 -3.569977 11.69211 
1 1 1    7    8   13 o  232.686   3.6925  182.094   5.7697  183.696   8.1401  180.477   8.1792  233.717   5.1862  231.655   5.2575 2.061600 7.384929 
1 1 1    7    8   14 o  282.147   5.4293  268.297   10.284  259.465   14.331  277.672   14.766  277.362   7.6938  286.933   7.6626 -9.571289 10.85864 
1 1 1    7    8   15 o  380.133   6.4881  488.388   16.560  495.069   23.325  481.597   23.516  382.781   9.0736  377.484   9.2763 5.296814 12.97613 
1 1 1    7    8   16 o   26.365   7.3190   1.0349   1.9085   0.0016   2.4854   2.5198   2.9794   22.294   9.4839   30.436   11.150 -8.141882 14.63809 
1 1 1    7    8   17 o   85.255   3.8391   24.509   2.1697   24.332   3.3418   24.637   2.8527   84.967   5.8565   85.543   4.9656 -0.5760040 7.678246 
1 1 1    7    8   18 o  116.867   3.4575   46.017   2.7015   46.292   3.6585   45.686   4.0062  117.267   4.6456  116.466   5.1220 0.8008881 6.914918 
1 1 1    7    8   19 o  166.619   3.4962   93.569   3.9086   94.927   5.4373   92.116   5.6225  167.884   4.8226  165.354   5.0631 2.530167 6.992334 
1 1 1    7    8   20 o   64.837   4.3607   14.119   1.8935   13.371   2.5633   15.019   2.8091   62.959   6.0625   66.716   6.2697 -3.757114 8.721422 
1 1 1    7    8   21 o   96.235   3.6918   31.087   2.3796   28.124   3.2614   34.459   3.4796   91.345   5.3165  101.124   5.1237 -9.779243 7.383628 
1 1 1    7    8   22 o   55.426   5.4376   10.371   2.0190   9.8797   2.7407   10.953   2.9858   54.005   7.5566   56.846   7.8211 -2.841244 10.87528 
1 1 1    7    8   23 o  246.948   3.8919  205.794   6.4541  208.650   9.1409  202.955   9.1141  248.663   5.4737  245.233   5.5340 3.430466 7.783774 
1 1 1    7    8   24 o  140.097   5.5075   67.110   5.1429   58.314   7.3239   75.665   7.2236  130.865   8.3335  149.330   7.2030 -18.46498 11.01498 
1 1 1    7    8   25 o  110.124   5.6888   41.711   4.1593   37.493   6.1560   45.255   5.6418  104.811   8.7458  115.438   7.2775 -10.62691 11.37760 
1 1 1    7    8   26 o  130.254   3.7477   57.348   3.2778   56.199   4.5872   58.546   4.6853  128.922   5.2982  131.587   5.3020 -2.664185 7.495481 
1 1 1    7    8   27 o  105.757   3.8151   37.398   2.6932   43.452   4.0454   32.578   3.6093  113.371   5.3134   98.143   5.4761 15.22723 7.630188 
1 1 1    7    8   28 o  109.827   5.1910   41.019   3.8149   40.702   5.1716   41.397   5.6504  109.422   7.0376  110.233   7.6326 -0.8105087 10.38197 
1 1 1    7    8   29 o   30.420   8.2154   2.1973   2.4235   3.5850   3.0965   0.0032   3.8935   33.366   11.451   27.474   11.783 5.891703 16.43084 
1 1 1    7    8   30 o  132.165   3.8280   59.247   3.3943   57.577   4.8629   60.834   4.7401  130.315   5.5565  134.016   5.2667 -3.700348 7.655905 
1 1 1    7    8   31 o   60.152   5.3389   12.442   2.1500   12.793   2.9538   12.047   3.1355   61.115   7.1969   59.189   7.8881 1.926785 10.67786 
1 1 1    7    8   32 o   33.069   7.3676   3.3954   1.9593   1.3034   2.6329   5.9916   2.9331   25.590   10.195   40.547   10.638 -14.95784 14.73513 
1 1 1    7    8   33 o  110.060   5.4211   41.918   3.6752   41.771   6.6674   41.981   4.4049  109.281   9.0849  110.839   5.9176 -1.558060 10.84224 
1 1 1    7    9    0 o   36.663   16.425   6.5436   4.3108   0.0000   0.0000   6.5436   4.3108   36.663   16.425   36.663   16.425 -0.000000 0.000000 
1 1 1    7    9    1 o  369.416   7.0211  458.874   17.419  458.874   17.419   0.0000   0.0000  369.416   7.0211  ?   ?       ?      ? 
1 1 1    7    9    2 o  186.567   4.0317  116.693   4.2606  116.442   4.8574  117.531   8.8715  186.179   3.8849  186.954   7.0659 -0.7755280 8.063496 
1 1 1    7    9    3 o  529.351   6.8374  946.813   20.910  949.921   24.091  937.318   42.108  531.507   6.7491  527.195   11.893 4.312134 13.67481 
1 1 1    7    9    4 o  372.985   5.5080  461.266   12.950  448.805   15.693  487.863   22.927  365.333   6.3961  380.637   8.9689 -15.30392 11.01598 
1 1 1    7    9    5 f  382.432   6.7093  496.126   14.606  499.139   16.725  486.445   29.978  385.244   6.4647  379.620   11.759 5.623383 13.41860 
1 1 1    7    9    6 o  208.624   3.4308  146.278   4.8064  144.195   6.7936  148.365   6.8010  207.136   4.8838  210.112   4.8198 -2.975845 6.861625 
1 1 1    7    9    7 o  308.538   4.0357  320.021   8.3615  325.450   11.866  314.666   11.785  311.139   5.6787  305.937   5.7358 5.202271 8.071335 
1 1 1    7    9    8 o  297.885   3.9706  298.387   7.9417  305.906   11.250  290.917   11.213  301.630   5.5536  294.139   5.6764 7.491180 7.941274 
1 1 1    7    9    9 o   24.368   6.6426   0.9361   1.6718   2.4998   2.2137  -1.1395   2.5504   28.405   9.6830   20.331   9.0959 8.074102 13.28521 
1 1 1    7    9   10 o  202.808   3.4623  138.229   4.7147  142.110   6.7359  134.501   6.6012  205.599   4.8785  200.018   4.9143 5.581360 6.924589 
1 1 1    7    9   11 f  183.476   5.2553  113.465   6.4668  107.054   9.1666  119.817   9.1245  178.296   7.6555  188.656   7.2019 -10.36035 10.51068 
1 1 1    7    9   12 o  262.129   5.6641  232.025   9.9182  202.587   13.898  262.576   14.159  245.100   8.4434  279.158   7.5523 -34.05836 11.32816 
1 1 1    7    9   13 o  488.143   7.7773  808.154   25.434  738.036   35.728  880.191   36.214  466.492   11.404  509.794   10.578 -43.30215 15.55458 
1 1 1    7    9   14 o  179.124   4.5674  108.048   5.4923  107.073   7.6473  109.086   7.8930  178.296   6.3867  179.952   6.5312 -1.656143 9.134882 
1 1 1    7    9   15 o  128.875   4.5221   56.025   3.9083   58.559   5.4759   53.395   5.5797  131.862   6.1837  125.888   6.5999 5.973816 9.044113 
1 1 1    7    9   16 f  152.828   4.0349   79.683   3.8771   81.595   4.7475   75.855   6.7182  155.712   4.5399  149.944   6.6716 5.768051 8.069798 
1 1 1    7    9   17 o  204.411   3.5570  140.746   4.8818  142.212   6.8517  139.234   6.9572  205.500   4.9647  203.322   5.0951 2.177811 7.113987 
1 1 1    7    9   18 o  181.077   3.5493  110.515   4.3117  111.956   5.9862  108.961   6.2156  182.320   4.8890  179.835   5.1465 2.484512 7.098571 
1 1 1    7    9   19 o  140.375   3.5013   66.465   3.2930   68.040   4.5368   64.711   4.7872  142.151   4.7523  138.598   5.1432 3.553116 7.002640 
1 1 1    7    9   20 o   20.573   6.0311  -0.0290   1.3937  -0.9939   1.8191   1.3422   2.1686   16.756   7.5733   24.390   9.3883 -7.633753 12.06213 
1 1 1    7    9   21 o  229.219   3.7722  177.139   5.8060  181.166   8.2401  173.169   8.1820  231.813   5.2930  226.625   5.3760 5.188309 7.544379 
1 1 1    7    9   22 o  204.553   3.6649  141.145   5.0344  142.818   7.1248  139.477   7.1145  205.768   5.1559  203.338   5.2099 2.430115 7.329834 
1 1 1    7    9   23 o  107.843   3.7358   39.346   2.6967   43.074   3.8178   35.633   3.8097  112.979   5.0318  102.707   5.5232 10.27213 7.471653 
1 1 1    7    9   24 o  114.001   4.8439   44.586   3.3942   45.376   4.0740   42.794   6.1370  115.907   5.2338  112.095   8.1523 3.811737 9.687740 
1 1 1    7    9   25 o   76.849   7.1899   20.404   3.6855   18.806   5.3889   21.809   5.0517   73.883   10.861   79.815   9.4245 -5.932007 14.37979 
1 1 1    7    9   26 o  174.356   3.6827  102.768   4.3090  106.953   6.0804   98.545   6.1075  177.949   5.0880  170.764   5.3257 7.185333 7.365493 
1 1 1    7    9   27 o  160.252   3.7301   86.844   4.0127   89.980   5.6892   83.740   5.6606  163.148   5.1925  157.356   5.3565 5.792053 7.460171 
1 1 1    7    9   28 o  190.949   5.2207  124.742   6.6596  136.504   9.2999  112.362   9.5410  200.396   6.9103  181.501   7.8274 18.89445 10.44131 
1 1 1    7    9   29 o  139.048   3.7522   65.480   3.5011   68.612   4.9616   62.374   4.9411  142.385   5.1888  135.710   5.4215 6.675659 7.504423 
1 1 1    7    9   30 o   98.382   6.3525   32.901   4.1972   0.0000   0.0000   32.901   4.1972  ?   ?    98.382   6.3525      ?      ? 
1 1 1    7    9   31 o  107.790   5.3589   39.810   3.5756   39.988   6.4516   39.730   4.2956  107.518   8.9350  108.062   5.9191 -0.5443420 10.71774 
1 1 1    7    9   32 o  108.657   5.3801   38.937   3.6148   45.303   6.7538   36.381   4.2793  114.129   8.8118  103.186   6.1753 10.94283 10.76018 
1 1 1    7    9   33 o   55.985   7.8741   10.224   2.6163   15.285   5.1096   8.4256   3.0458   63.920   12.350   48.050   9.7716 15.87001 15.74824 
1 1 1    7   10    0 o  130.615   7.5474   57.917   6.5698   0.0000   0.0000   57.917   6.5698  130.615   7.5474  130.615   7.5474 -0.000000 0.000000 
1 1 1    7   10    1 o  198.865   4.2491  136.430   4.7698  139.513   5.4653  126.577   9.7708  203.774   3.9937  193.955   7.5013 9.819229 8.498158 
1 1 1    7   10    2 o  202.847   4.1906  139.887   4.7731  141.187   5.4377  135.521   9.9634  204.995   3.9498  200.698   7.3921 4.296829 8.381216 
1 1 1    7   10    3 o  352.392   5.1245  412.625   10.694  406.991   12.428  428.704   20.995  347.968   5.3181  356.817   8.7613 -8.849365 10.24907 
1 1 1    7   10    4 o  335.547   4.9574  377.067   9.5777  375.483   10.995  382.049   19.501  334.249   4.8983  336.845   8.6203 -2.596100 9.914793 
1 1 1    7   10    5 o  106.694   4.8827   39.783   3.0576   41.510   3.5896   35.216   5.8364  111.132   4.8096  102.257   8.4988 8.874992 9.765341 
1 1 1    7   10    6 o  285.943   3.8597  274.947   7.4113  279.140   10.483  270.758   10.479  288.126   5.4179  283.761   5.4988 4.364777 7.719436 
1 1 1    7   10    7 o   64.133   4.0733   14.268   1.6708   12.270   2.7117   15.491   2.1212   60.382   6.6872   67.885   4.6529 -7.503166 8.146606 
1 1 1    7   10    8 o  316.731   4.1044  337.432   8.7304  338.227   12.334  336.634   12.360  317.107   5.7916  316.356   5.8175 0.7500305 8.208864 
1 1 1    7   10    9 o  137.532   3.4311   63.561   3.1683   65.491   4.5284   61.711   4.4344  139.577   4.8310  135.487   4.8735 4.090042 6.862164 
1 1 1    7   10   10 o  353.275   4.3982  419.963   10.434  424.463   14.774  415.484   14.739  355.167   6.1940  351.384   6.2459 3.782562 8.796359 
1 1 1    7   10   11 o  189.103   4.3805  121.199   5.1048  122.448   6.1240  118.354   9.2409  190.811   4.7790  187.395   7.3429 3.416138 8.761089 
1 1 1    7   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   14 o  190.350   4.5903  121.761   5.8598  115.519   8.0378  128.842   8.5609  185.160   6.4639  195.540   6.5192 -10.37993 9.180523 
1 1 1    7   10   15 o  123.619   3.4523   51.480   2.8618   52.070   3.9541   50.832   4.1472  124.372   4.7341  122.865   5.0261 1.506645 6.904551 
1 1 1    7   10   16 o  217.303   3.5963  159.102   5.2454  164.943   7.4121  153.242   7.4241  221.313   4.9870  213.294   5.1829 8.019058 7.192576 
1 1 1    7   10   17 o  306.776   4.1485  317.396   8.5468  317.057   12.055  317.738   12.119  306.614   5.8543  306.938   5.8795 -0.3231201 8.297091 
1 1 1    7   10   18 f  159.876   3.3794   85.884   3.6171   83.868   4.9006   88.296   5.3609  157.834   4.6233  161.918   4.9301 -4.084427 6.758750 
1 1 1    7   10   19 o  192.859   3.5329  125.317   4.5742  120.890   6.4367  129.833   6.5015  189.410   5.0602  196.308   4.9316 -6.898056 7.065850 
1 1 1    7   10   20 o  127.252   3.5486   54.835   3.0169   58.418   4.1553   50.842   4.3871  131.697   4.6982  122.807   5.3194 8.890030 7.097134 
1 1 1    7   10   21 o   69.860   4.2587   16.522   1.9934   17.057   2.7560   15.936   2.8867   71.064   5.7749   68.655   6.2608 2.408836 8.517465 
1 1 1    7   10   22 o  130.036   3.5803   57.066   3.1256   57.959   4.3892   56.147   4.4520  131.078   4.9861  128.994   5.1392 2.083893 7.160514 
1 1 1    7   10   23 o  158.954   3.6033   85.253   3.8451   88.605   5.5044   82.060   5.3735  162.010   5.0591  155.899   5.1324 6.110275 7.206696 
1 1 1    7   10   24 o  220.029   3.7780  163.544   5.5795  156.668   7.8571  170.538   7.9246  215.341   5.4330  224.717   5.2511 -9.375458 7.555927 
1 1 1    7   10   25 o   53.709   8.9821   10.314   3.2411   13.833   4.7579   7.2670   4.4271   62.220   11.819   45.199   13.529 17.02161 17.96425 
1 1 1    7   10   26 o  155.050   4.8531   81.628   4.6280   81.788   8.4511   81.560   5.5311  154.794   8.1295  155.305   5.3031 -0.5111237 9.706280 
1 1 1    7   10   27 o   57.394   6.9579   11.367   2.5744   8.3908   3.4520   15.096   3.8644   48.361   10.891   66.426   8.6628 -18.06460 13.91580 
1 1 1    7   10   28 o   87.504   5.7212   25.594   3.3245   22.080   4.3359   30.607   5.1789   80.387   8.0315   94.621   8.1500 -14.23392 11.44231 
1 1 1    7   10   29 o  220.833   4.9810  162.409   6.8944  177.037   12.407  155.875   8.2926  227.307   8.1277  214.359   5.7604 12.94800 9.961989 
1 1 1    7   10   30 o   53.035   8.1334   9.0033   2.5577   13.602   5.0693   7.4328   2.9625   60.724   12.832   45.346   9.9969 15.37786 16.26680 
1 1 1    7   10   31 f  135.338   5.1348   62.113   4.2451   64.777   7.9093   61.035   5.0312  136.745   8.6125  133.930   5.5937 2.815140 10.26963 
1 1 1    7   10   32 o   34.063   8.7102   2.8017   2.3350   6.2252   4.6041   1.6162   2.7093   41.602   13.965   26.524   10.413 15.07791 17.42038 
1 1 1    7   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11    1 o  134.687   4.3046   61.992   3.2128   62.761   3.6441   59.306   6.8081  136.663   3.9705  132.711   7.6388 3.951294 8.609102 
1 1 1    7   11    2 o  204.845   4.3975  148.595   5.0043  155.023   5.7305  127.946   10.271  214.783   3.9729  194.908   7.8465 19.87534 8.794938 
1 1 1    7   11    3 o  200.312   4.1975  136.348   4.7390  137.527   5.4065  132.438   9.8451  202.298   3.9796  198.326   7.3918 3.971573 8.394945 
1 1 1    7   11    4 o  205.761   4.1864  138.893   5.0338  135.423   5.7927  149.595   10.173  200.729   4.2971  210.793   7.1860 -10.06355 8.372843 
1 1 1    7   11    5 o  358.315   5.5024  432.196   12.335  431.782   14.937  433.084   21.869  358.243   6.2087  358.386   9.0861 -0.1422119 11.00478 
1 1 1    7   11    6 o  353.539   5.4786  421.964   12.110  423.797   14.677  418.056   21.434  354.934   6.1574  352.144   9.0634 2.789917 10.95715 
1 1 1    7   11    7 o  247.371   3.6207  205.729   6.0133  199.241   8.4605  212.352   8.5483  243.426   5.1753  251.315   5.0649 -7.889069 7.241326 
1 1 1    7   11    8 o  101.085   3.4283   34.321   2.3240   34.987   3.3919   33.732   3.1906  102.005   4.9514  100.165   4.7431 1.840141 6.856652 
1 1 1    7   11    9 o  346.772   4.3263  404.806   10.075  403.676   14.223  405.944   14.274  346.287   6.1159  347.257   6.1207 -0.9707031 8.652594 
1 1 1    7   11   10 f  192.180   3.3797  124.236   4.3618  124.455   6.1884  124.019   6.1490  192.348   4.7907  192.012   4.7685 0.3357544 6.759375 
1 1 1    7   11   11 f   72.366   4.3516   17.881   2.0854   20.140   2.8547   15.295   3.0538   77.357   5.4949   67.375   6.7493 9.982414 8.703272 
1 1 1    7   11   12 o  155.383   5.9249   81.286   6.1826   81.286   6.1826   0.0000   0.0000  155.383   5.9249  ?   ?       ?      ? 
1 1 1    7   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   14 o   70.338   6.3320   17.365   2.5327   15.627   5.0819   17.939   2.9214   67.734   11.172   72.943   5.9637 -5.209114 12.66406 
1 1 1    7   11   15 o  128.166   3.3050   55.172   2.8397   53.304   3.8793   57.328   4.1680  125.840   4.5903  130.491   4.7561 -4.651352 6.609952 
1 1 1    7   11   16 o  101.479   3.4896   34.632   2.3590   34.252   3.1350   35.127   3.5818  100.858   4.6284  102.100   5.2238 -1.241493 6.979216 
1 1 1    7   11   17 o  139.353   3.4145   65.455   3.1919   68.646   4.4986   62.221   4.5297  142.787   4.6913  135.919   4.9624 6.868134 6.828927 
1 1 1    7   11   18 o   79.639   3.9137   21.359   2.0798   21.150   2.7818   21.624   3.1317   79.216   5.2290   80.062   5.8246 -0.8462601 7.827431 
1 1 1    7   11   19 o   26.666   6.3937   2.1721   1.4398   3.1884   1.8994   0.7994   2.2074   30.344   8.8043   22.987   9.2737 7.357601 12.78738 
1 1 1    7   11   20 o  101.085   3.6465   34.521   2.4700   35.340   3.4066   33.613   3.5864  102.369   4.9552   99.801   5.3510 2.568619 7.292984 
1 1 1    7   11   21 o   27.974   6.5676   2.4188   1.5179   3.6307   2.0941   1.0772   2.2033   32.245   9.2117   23.703   9.3635 8.541645 13.13511 
1 1 1    7   11   22 o  246.601   3.8751  205.478   6.4169  207.061   9.0353  203.867   9.1150  247.572   5.4344  245.630   5.5257 1.942108 7.750193 
1 1 1    7   11   23 o  187.331   3.6796  118.550   4.6274  121.605   6.5189  115.447   6.5696  189.783   5.1147  184.880   5.2912 4.903229 7.359175 
1 1 1    7   11   24 o   85.156   4.0080   24.568   2.2898   25.392   3.2054   23.708   3.2720   86.636   5.5093   83.677   5.8226 2.959030 8.015951 
1 1 1    7   11   25 o  243.692   5.0844  203.444   7.6265  205.842   9.1504  197.990   13.802  246.680   5.5235  240.704   8.5380 5.976181 10.16890 
1 1 1    7   11   26 o  148.434   7.8633   75.126   7.8384   0.0000   0.0000   75.126   7.8384  ?   ?   148.434   7.8633      ?      ? 
1 1 1    7   11   27 o  197.967   7.4935  133.558   9.9625   0.0000   0.0000  133.558   9.9625  ?   ?   197.967   7.4935      ?      ? 
1 1 1    7   11   28 o   41.559   8.7442   6.4493   2.5895   4.0932   4.8266   7.4015   3.0684   37.773   14.127   45.345   10.309 -7.572201 17.48849 
1 1 1    7   11   29 o  152.763   4.9911   79.502   4.6668   80.275   8.6026   79.179   5.5553  152.749   8.3861  152.777   5.4145 -0.2807617E-01 9.982214 
1 1 1    7   11   30 o   57.720   7.5763   10.835   2.5066   14.195   5.1909   9.8135   2.8624   62.042   12.880   53.398   7.9819 8.644295 15.15268 
1 1 1    7   11   31 o   87.253   5.5289   25.824   2.8091   27.292   5.6562   25.344   3.2364   88.266   9.5420   86.239   5.5881 2.026955 11.05787 
1 1 1    7   11   32 f   85.478   6.2510   26.965   3.1687   22.519   5.7935   28.863   3.7851   79.236   10.888   91.721   6.1449 -12.48531 12.50191 
1 1 1    7   12    0 o  460.014   10.692  713.688   32.991   0.0000   0.0000  713.688   32.991  460.014   10.692  460.014   10.692 -0.000000 0.000000 
1 1 1    7   12    1 o  349.323   5.2998  421.399   10.535  431.218   12.117  390.983   21.326  358.136   5.0379  340.509   9.3258 17.62769 10.59955 
1 1 1    7   12    2 o  252.866   5.3419  212.879   8.4571  208.720   10.203  222.010   15.119  249.088   6.0992  256.645   8.7717 -7.556656 10.68379 
1 1 1    7   12    3 f  241.166   4.3601  195.718   5.9687  195.756   6.8155  195.593   12.363  241.341   4.2051  240.991   7.6392 0.3502045 8.720106 
1 1 1    7   12    4 o  188.002   4.1479  119.574   4.3498  120.116   4.9363  117.693   9.2006  189.057   3.8879  186.947   7.3283 2.110474 8.295799 
1 1 1    7   12    5 o   50.252   7.3963   10.667   1.8663   11.718   2.0477   5.5090   4.5355   59.027   5.1656   41.476   13.861 17.55075 14.79252 
1 1 1    7   12    6 o  263.643   4.7547  234.215   7.7526  234.418   9.3038  233.755   14.023  263.982   5.2480  263.305   7.9302 0.6771240 9.509444 
1 1 1    7   12    7 f  279.638   3.8204  263.158   7.1745  264.065   10.127  262.245   10.166  280.123   5.3830  279.152   5.4226 0.9714355 7.640819 
1 1 1    7   12    8 o  223.870   3.4898  168.588   5.2457  173.442   7.4604  163.840   7.3774  227.061   4.8925  220.679   4.9779 6.381805 6.979662 
1 1 1    7   12    9 o  176.178   3.2941  104.409   3.8969  105.827   5.4921  102.971   5.5301  177.387   4.6103  174.970   4.7063 2.416306 6.588138 
1 1 1    7   12   10 o   46.847   5.3542   6.6506   1.5580   5.5835   1.8287   9.4756   2.9755   40.710   6.6889   52.984   8.3624 -12.27374 10.70846 
1 1 1    7   12   11 o  160.685   4.2215   86.965   4.5541   89.971   6.4760   84.024   6.4055  163.437   5.9001  157.932   6.0394 5.505585 8.443087 
1 1 1    7   12   12 o  134.301   4.2050   60.806   3.7924   61.475   5.3613   60.136   5.3653  135.044   5.9116  133.558   5.9818 1.485458 8.410064 
1 1 1    7   12   13 o  294.520   6.8986  300.969   13.171  266.813   20.896  323.485   16.965  279.866   11.118  309.175   8.1709 -29.30896 13.79728 
1 1 1    7   12   14 f  281.933   5.8822  269.230   11.117  249.013   15.618  289.999   15.829  271.125   8.5773  292.741   8.0517 -21.61548 11.76439 
1 1 1    7   12   15 o  256.860   3.8007  222.374   6.5559  224.873   9.2691  219.873   9.2737  258.309   5.3433  255.410   5.4066 2.898865 7.601398 
1 1 1    7   12   16 o   74.500   3.9214   18.693   1.9610   19.475   2.8183   17.960   2.7304   76.010   5.5212   72.990   5.5702 3.019478 7.842848 
1 1 1    7   12   17 o  159.754   3.4174   86.039   3.6633   88.839   5.1376   83.144   5.2248  162.413   4.7103  157.096   4.9524 5.316956 6.834703 
1 1 1    7   12   18 o   63.151   4.3902   13.451   1.8412   16.294   2.6782   10.904   2.5352   69.496   5.7385   56.805   6.6456 12.69064 8.780304 
1 1 1    7   12   19 o   89.696   3.8266   27.543   2.2642   32.918   3.1690   21.938   3.2362   98.815   4.7754   80.577   5.9805 18.23783 7.653152 
1 1 1    7   12   20 o  124.140   3.5354   51.941   2.9454   50.926   4.0757   53.051   4.2614  122.879   4.9389  125.402   5.0601 -2.523422 7.070869 
1 1 1    7   12   21 o  108.485   3.6090   39.870   2.6198   42.736   3.6524   36.832   3.7600  112.545   4.8323  104.424   5.3616 8.120674 7.217904 
1 1 1    7   12   22 o  241.911   3.8561  197.943   6.2562  209.016   8.8270  186.766   8.8684  248.762   5.2837  235.059   5.6179 13.70265 7.712197 
1 1 1    7   12   23 o  153.789   4.8362   82.561   4.5372   74.847   8.1779   85.991   5.4535  148.062   8.2244  159.516   5.0907 -11.45436 9.672462 
1 1 1    7   12   24 o  242.078   5.0251  198.444   7.5581  200.940   13.591  197.327   9.0939  242.636   8.3409  241.520   5.6067 1.116425 10.05018 
1 1 1    7   12   25 o  102.757   5.3727   36.592   3.2521   34.633   6.2721   37.313   3.8032  100.481   9.2948  105.034   5.3918 -4.552696 10.74543 
1 1 1    7   12   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   27 o  234.146   7.7941  187.447   12.256   0.0000   0.0000  187.447   12.256  ?   ?   234.146   7.7941      ?      ? 
1 1 1    7   12   28 o   28.591   7.4923   1.1961   1.9534   4.5633   3.3798  -0.4928   2.3937   36.570   11.954   20.611   9.0351 15.95886 14.98468 
1 1 1    7   12   29 o   72.068   7.2641   20.312   2.8616   14.443   5.3479   22.667   3.3874   62.560   13.147   81.575   6.1832 -19.01451 14.52811 
1 1 1    7   12   30 o   56.191   8.4110   12.401   2.8755   9.1363   5.2570   13.795   3.4348   49.217   14.745   63.165   8.0973 -13.94829 16.82196 
1 1 1    7   12   31 o   80.144   5.5971   20.586   2.4455   25.399   5.5943   19.449   2.7190   84.771   9.8267   75.517   5.3614 9.253822 11.19415 
1 1 1    7   13    0 o  344.482   8.8898  400.427   20.535   0.0000   0.0000  400.427   20.535  344.482   8.8898  344.482   8.8898 -0.000000 0.000000 
1 1 1    7   13    1 o  350.327   5.2866  422.274   10.563  430.182   12.147  397.747   21.392  357.586   5.0583  343.068   9.2847 14.51807 10.57320 
1 1 1    7   13    2 o  247.456   5.0422  204.213   7.7614  200.671   9.3171  212.244   14.029  244.162   5.6821  250.751   8.3311 -6.588943 10.08434 
1 1 1    7   13    3 o  164.865   4.0135   88.328   3.7104   85.871   4.1874   97.307   8.0045  159.822   3.9014  169.908   7.0150 -10.08594 8.026934 
1 1 1    7   13    4 o   96.764   4.7515   32.047   2.2848   32.294   2.5038   30.815   5.5861   98.014   3.8038   95.515   8.7085 2.499367 9.502984 
1 1 1    7   13    5 o  166.339   4.2313   94.986   3.8512   96.357   4.3501   90.018   8.2820  169.303   3.8260  163.376   7.5485 5.927933 8.462691 
1 1 1    7   13    6 o  131.378   4.2018   56.221   2.8761   55.160   3.1711   61.142   6.8291  128.104   3.6860  134.651   7.5520 -6.547928 8.403504 
1 1 1    7   13    7 o   82.134   4.9407   21.442   2.3316   20.339   2.6464   25.267   4.9285   77.753   5.0682   86.514   8.4826 -8.761086 9.881364 
1 1 1    7   13    8 o   60.770   3.8305   12.407   1.5619   11.861   2.1558   13.011   2.2661   59.364   5.4073   62.176   5.4270 -2.811832 7.661045 
1 1 1    7   13    9 o  137.063   3.9011   63.242   3.5860   62.815   4.9371   63.720   5.2172  136.582   5.3825  137.543   5.6481 -0.9608307 7.802117 
1 1 1    7   13   10 f  267.121   5.0412  241.013   9.0409  243.364   12.675  238.577   12.900  268.468   7.0301  265.773   7.2272 2.695404 10.08243 
1 1 1    7   13   11 f  173.237   4.2024  101.154   4.8881   99.527   6.8263  102.867   7.0025  171.811   5.9162  174.663   5.9698 -2.852158 8.404810 
1 1 1    7   13   12 o  274.179   3.8397  253.329   7.0691  257.659   9.9853  248.978   10.009  276.537   5.3767  271.821   5.4830 4.716614 7.679316 
1 1 1    7   13   13 o  147.626   3.3260   73.439   3.2941   77.237   4.6582   69.641   4.6588  151.457   4.5797  143.794   4.8244 7.662674 6.651938 
1 1 1    7   13   14 o  198.741   5.4706  133.615   7.3006  135.840   10.308  131.376   10.341  200.416   7.6585  197.066   7.8140 3.349152 10.94129 
1 1 1    7   13   15 o  150.055   5.3777   76.190   5.4169   76.678   7.7866   75.733   7.5407  150.505   7.7038  149.606   7.5053 0.8988800 10.75537 
1 1 1    7   13   16 o  267.506   3.8568  241.252   6.9285  241.321   9.7707  241.182   9.8264  267.548   5.4379  267.465   5.4706 0.8334351E-01 7.713509 
1 1 1    7   13   17 o   56.754   4.3479   10.904   1.6441   11.091   2.2025   10.668   2.4709   57.327   5.7210   56.181   6.5489 1.145798 8.695876 
1 1 1    7   13   18 f  111.292   3.4136   41.745   2.5511   42.520   3.6343   40.992   3.5818  112.311   4.8184  110.272   4.8366 2.038811 6.827155 
1 1 1    7   13   19 o  102.060   3.5749   34.995   2.4424   33.350   3.2986   36.993   3.6340   99.426   4.9401  104.693   5.1686 -5.266724 7.149754 
1 1 1    7   13   20 o  111.898   3.5509   42.401   2.6597   44.966   3.6958   39.646   3.8305  115.448   4.7668  108.348   5.2643 7.099983 7.101793 
1 1 1    7   13   21 o   98.143   3.6033   32.519   2.3749   32.104   3.3523   32.937   3.3648   97.512   5.1191   98.774   5.0725 -1.261734 7.206637 
1 1 1    7   13   22 o   49.156   7.9268   8.1642   2.3098   9.7868   4.5720   7.6082   2.6764   51.908   13.111   46.404   8.9123 5.504410 15.85361 
1 1 1    7   13   23 f  160.041   4.6885   85.029   4.4927   91.054   8.7195   82.851   5.2421  163.461   7.9430  156.621   4.9838 6.840103 9.377083 
1 1 1    7   13   24 o  248.681   5.0127  208.449   7.7621  215.138   13.967  205.459   9.3367  250.979   8.2865  246.384   5.6427 4.594818 10.02531 
1 1 1    7   13   25 o   44.537   10.846   7.1276   3.2137   0.0000   0.0000   7.1276   3.2137  ?   ?    44.537   10.846      ?      ? 
1 1 1    7   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13   27 o  100.448   5.8244   33.806   3.8783   27.478   5.1047   42.447   5.9646   89.508   8.4921  111.387   7.9735 -21.87888 11.64872 
1 1 1    7   13   28 o  116.438   5.0358   47.030   3.1173   45.360   6.9694   47.448   3.4855  114.439   9.0683  118.437   4.3821 -3.997360 10.07160 
1 1 1    7   13   29 o  127.735   4.9705   55.255   3.8557   57.675   7.2570   54.304   4.5513  129.094   8.3706  126.377   5.3625 2.716835 9.941028 
1 1 1    7   13   30 o   28.564   7.8922   2.1392   1.8785   0.4398   4.5357   2.4911   2.0638   29.651   12.717   27.477   9.3494 2.174263 15.78435 
1 1 1    7   14    0 o  268.100   7.9295  242.549   14.249   0.0000   0.0000  242.549   14.249  268.100   7.9295  268.100   7.9295 -0.000000 0.000000 
1 1 1    7   14    1 o  189.119   4.2265  121.458   4.4380  122.284   5.0305  118.561   9.4260  190.723   3.9274  187.515   7.4851 3.208374 8.452921 
1 1 1    7   14    2 o   30.632   8.6986   1.5350   2.3374   1.4185   2.6408   1.9565   5.0232   26.386   10.303   34.879   14.018 -8.492424 17.39723 
1 1 1    7   14    3 o  196.875   4.1699  129.665   4.5808  129.009   5.1869  131.993   9.7650  195.894   3.9427  197.856   7.3490 -1.962311 8.339846 
1 1 1    7   14    4 f  612.829   7.6719  1260.66   27.238  1248.67   31.336  1297.72   55.091  608.367   7.6699  617.291   13.289 -8.924377 15.34370 
1 1 1    7   14    5 o  265.448   4.7607  235.161   7.8009  231.554   9.3118  243.649   14.285  262.274   5.2867  268.622   7.9188 -6.348480 9.521378 
1 1 1    7   14    6 o  242.159   4.6274  199.178   6.8532  201.239   8.1769  194.312   12.563  244.500   4.9799  239.818   7.8007 4.682281 9.254725 
1 1 1    7   14    7 o  249.919   5.1355  208.946   8.5285  197.902   11.158  224.464   13.227  242.131   6.8617  257.706   7.6426 -15.57484 10.27095 
1 1 1    7   14    8 o  223.739   4.4899  168.844   6.7454  166.650   9.4439  171.130   9.6380  222.259   6.3270  225.219   6.3722 -2.960175 8.979745 
1 1 1    7   14    9 o  162.145   3.9898   88.574   4.3437   86.646   6.0747   90.592   6.2135  160.340   5.6415  163.949   5.6433 -3.609436 7.979520 
1 1 1    7   14   10 o  143.800   3.9625   69.657   3.8221   68.914   5.2660   70.484   5.5564  143.001   5.4833  144.598   5.7219 -1.596680 7.925076 
1 1 1    7   14   11 o  166.424   3.2549   93.229   3.6372   91.471   5.0894   95.065   5.2000  164.821   4.5980  168.027   4.6082 -3.206329 6.509730 
1 1 1    7   14   12 o  366.536   4.5299  453.421   11.150  456.874   15.712  449.918   15.825  367.956   6.3582  365.117   6.4538 2.839020 9.059739 
1 1 1    7   14   13 f  132.914   3.2120   58.663   2.8460   50.524   3.7912   69.173   4.3079  122.491   4.6087  143.337   4.4752 -20.84595 6.424000 
1 1 1    7   14   14 f  264.346   3.7915  235.544   6.7302  235.026   9.4425  236.080   9.5952  264.057   5.3247  264.634   5.3990 -0.5771179 7.583031 
1 1 1    7   14   15 o  194.590   5.3733  128.113   7.0195  132.803   10.049  123.645   9.8091  198.074   7.5547  191.105   7.6430 6.969498 10.74656 
1 1 1    7   14   16 o  199.499   4.5858  134.811   5.6145  134.132   10.279  135.100   6.7026  198.845   7.6977  200.153   4.9864 -1.307373 9.171607 
1 1 1    7   14   17 o  177.403   3.4381  106.225   4.0909  110.464   5.7266  101.806   5.8460  181.043   4.7100  173.762   5.0097 7.281143 6.876145 
1 1 1    7   14   18 o   26.492   6.1613   2.2781   1.2517   2.2217   1.6182   2.3621   1.9750   25.822   8.2574   27.162   9.1466 -1.340271 12.32254 
1 1 1    7   14   19 f  205.821   4.6259  139.989   5.8632  152.491   10.901  134.900   6.9548  211.778   7.6647  199.863   5.1815 11.91512 9.251795 
1 1 1    7   14   20 o  127.739   4.6900   54.366   3.5722   57.330   6.9548   53.304   4.1634  129.805   7.9781  125.674   4.9330 4.130585 9.380035 
1 1 1    7   14   21 o  228.788   4.8728  177.385   6.8980  178.892   12.485  176.722   8.2760  228.976   8.1189  228.600   5.3908 0.3762360 9.745588 
1 1 1    7   14   22 f   87.812   5.2561   25.459   2.5780   27.664   5.5633   24.855   2.9092   89.852   9.2196   85.773   5.0504 4.078712 10.51224 
1 1 1    7   14   23 o  135.663   4.7613   61.787   3.9601   64.255   7.3386   60.773   4.7038  137.250   7.9617  134.075   5.2241 3.174942 9.522576 
1 1 1    7   14   24 o   58.227   6.9161   11.526   2.7044   0.0000   0.0000   11.526   2.7044  ?   ?    58.227   6.9161      ?      ? 
1 1 1    7   14   25 o  129.627   4.9192   56.817   4.2823   0.0000   0.0000   56.817   4.2823  ?   ?   129.627   4.9192      ?      ? 
1 1 1    7   14   26 o   54.109   6.1556   11.404   1.9240   7.3127   3.2847   13.541   2.3738   45.006   10.968   63.211   5.5920 -18.20592 12.31130 
1 1 1    7   14   27 o   36.628   7.8708   5.1859   2.2865   0.0000   4.6121   6.8759   2.6328   29.494   12.739   43.761   9.2481 -14.26689 15.74166 
1 1 1    7   14   28 o   58.946   7.1060   11.564   2.0032   13.628   5.1461   11.195   2.1747   60.541   13.042   57.351   5.6464 3.190434 14.21198 
1 1 1    7   14   29 o   94.674   4.9131   30.085   2.9581   33.122   5.1806   28.616   3.6032   97.814   7.8865   91.535   5.8615 6.279366 9.826198 
1 1 1    7   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    1 o  156.469   4.4341   82.394   4.6593   82.394   4.6593   0.0000   0.0000  156.469   4.4341  ?   ?       ?      ? 
1 1 1    7   15    2 f  105.176   4.5000   37.232   3.1785   37.232   3.1785   0.0000   0.0000  105.176   4.5000  ?   ?       ?      ? 
1 1 1    7   15    3 o  294.913   5.0263  295.306   9.1442  297.720   10.975  289.824   16.537  297.241   5.4978  292.585   8.4159 4.656494 10.05256 
1 1 1    7   15    4 o  162.027   4.0596   87.286   3.6234   86.397   4.0778   90.619   7.8985  160.270   3.7886  163.783   7.1810 -3.512634 8.119109 
1 1 1    7   15    5 o  282.520   4.8969  270.086   8.4828  270.928   10.122  268.100   15.549  283.584   5.3147  281.457   8.2264 2.127777 9.793842 
1 1 1    7   15    6 o  221.514   4.7602  165.201   7.0814  165.201   7.0814   0.0000   0.0000  221.514   4.7602  ?   ?       ?      ? 
1 1 1    7   15    7 o  144.720   4.3422   70.487   4.2202   70.487   4.2202   0.0000   0.0000  144.720   4.3422  ?   ?       ?      ? 
1 1 1    7   15    8 f  124.342   5.1115   52.092   4.2684   52.092   4.2684   0.0000   0.0000  124.342   5.1115  ?   ?       ?      ? 
1 1 1    7   15    9 o   37.632   5.1646   4.8864   1.2483   4.4792   1.6436   5.4413   1.9188   35.793   7.0884   39.471   7.5131 -3.678581 10.32917 
1 1 1    7   15   10 o  170.458   3.2090   97.850   3.6720   99.769   5.1581   95.878   5.2287  172.160   4.4614  168.755   4.6137 3.404938 6.417903 
1 1 1    7   15   11 o  108.326   3.3146   39.050   2.3967   34.338   3.2005   45.067   3.6163  100.971   4.7198  115.680   4.6550 -14.70850 6.629107 
1 1 1    7   15   12 o   46.771   4.2286   7.1340   1.3058   5.8656   1.6800   9.0697   2.0754   41.694   5.9998   51.847   5.9604 -10.15353 8.457230 
1 1 1    7   15   13 o  372.154   4.5802  467.693   11.446  456.512   16.070  479.203   16.306  367.630   6.5089  376.677   6.4458 -9.047058 9.160432 
1 1 1    7   15   14 o  186.229   3.3848  116.733   4.2301  111.280   5.8604  122.664   6.1119  181.693   4.8029  190.765   4.7707 -9.072342 6.769568 
1 1 1    7   15   15 o  159.370   5.3366   86.101   5.7078   85.706   8.2145   86.469   7.9366  158.987   7.6936  159.752   7.3977 -0.7650452 10.67319 
1 1 1    7   15   16 o   47.214   9.2843   7.9870   3.0463   7.5287   4.5608   8.3562   4.0933   46.148   13.713   48.279   12.520 -2.130733 18.56858 
1 1 1    7   15   17 o  153.305   4.6591   80.310   4.2525   78.108   8.1336   81.138   4.9887  151.528   7.9927  155.083   4.7899 -3.554504 9.318107 
1 1 1    7   15   18 o  120.011   4.9941   49.664   3.4580   47.329   6.8977   50.448   3.9964  117.761   8.7219  122.260   4.8674 -4.498360 9.988128 
1 1 1    7   15   19 o  151.301   4.7623   80.061   4.3095   72.215   8.0151   83.251   5.1112  145.557   8.1994  157.044   4.8463 -11.48723 9.524539 
1 1 1    7   15   20 o  116.007   4.7733   43.768   3.3082   49.861   6.5328   41.666   3.8364  120.958   8.0421  111.056   5.1439 9.902245 9.546520 
1 1 1    7   15   21 o   25.906   7.8424   0.1079   1.9921   1.1028   4.4362  -0.1434   2.2296   31.167   12.924   20.644   8.8867 10.52352 15.68477 
1 1 1    7   15   22 o  159.393   4.6752   87.556   4.1920   83.803   8.6817   88.697   4.7871  156.651   8.2523  162.135   4.3964 -5.484177 9.350368 
1 1 1    7   15   23 f  141.791   4.6989   71.199   3.5586   63.454   7.7579   73.263   4.0048  136.188   8.4823  147.394   4.0459 -11.20560 9.397765 
1 1 1    7   15   24 o  118.919   5.0078   47.837   3.9993   0.0000   0.0000   47.837   3.9993  ?   ?   118.919   5.0078      ?      ? 
1 1 1    7   15   25 o  130.194   4.8872   57.320   4.2731   0.0000   0.0000   57.320   4.2731  ?   ?   130.194   4.8872      ?      ? 
1 1 1    7   15   26 o   73.197   5.9843   17.943   2.2683   19.372   5.3871   17.635   2.5007   74.296   10.797   72.098   5.1648 2.198471 11.96864 
1 1 1    7   15   27 f   43.770   7.6032   8.2817   2.3887   1.2687   4.7398   10.669   2.7656   31.815   13.290   55.725   7.3902 -23.90976 15.20630 
1 1 1    7   15   28 o   96.032   5.2658   30.195   2.6769   34.539   6.2667   29.226   2.9606   99.284   9.3987   92.780   4.7516 6.503952 10.53156 
1 1 1    7   16    0 o  151.956   7.3918   78.350   7.5026   0.0000   0.0000   78.350   7.5026  151.956   7.3918  151.956   7.3918 -0.000000 0.000000 
1 1 1    7   16    1 o   71.373   5.0301   15.243   1.8223   14.324   1.9785   20.386   4.6797   65.228   4.5166   77.518   8.9893 -12.29063 10.06014 
1 1 1    7   16    2 o   41.642   8.4240   5.0925   2.1405   4.2195   2.4132   8.3135   4.6353   34.786   9.8717   48.499   13.653 -13.71356 16.84807 
1 1 1    7   16    3 o   86.136   4.7833   24.478   2.2199   24.095   2.4758   26.051   5.0141   84.604   4.3574   87.667   8.5166 -3.062965 9.566603 
1 1 1    7   16    4 f  139.965   7.2647   66.231   6.8286   66.231   6.8286   0.0000   0.0000  139.965   7.2647  ?   ?       ?      ? 
1 1 1    7   16    5 o  103.455   4.1663   36.017   2.8947   36.017   2.8947   0.0000   0.0000  103.455   4.1663  ?   ?       ?      ? 
1 1 1    7   16    6 o  233.220   4.8022  183.155   7.5213  183.155   7.5213   0.0000   0.0000  233.220   4.8022  ?   ?       ?      ? 
1 1 1    7   16    7 f  116.281   3.8989   45.490   3.0447   45.490   3.0447   0.0000   0.0000  116.281   3.8989  ?   ?       ?      ? 
1 1 1    7   16    8 o  196.261   4.5861  129.710   6.0447  129.710   6.0447   0.0000   0.0000  196.261   4.5861  ?   ?       ?      ? 
1 1 1    7   16    9 o  258.191   5.0737  224.623   8.7975  224.623   8.7975   0.0000   0.0000  258.191   5.0737  ?   ?       ?      ? 
1 1 1    7   16   10 o  173.693   4.4385  102.303   4.5856  100.852   8.8200  102.841   5.3682  172.628   7.6080  174.758   4.5740 -2.130249 8.877081 
1 1 1    7   16   11 o  217.146   4.4959  155.301   5.9573  168.787   11.251  150.046   7.0225  223.283   7.5029  211.009   4.9556 12.27356 8.991780 
1 1 1    7   16   12 o  249.259   4.7709  208.505   7.3180  214.675   13.448  205.909   8.7227  251.475   7.9626  247.043   5.2576 4.432007 9.541802 
1 1 1    7   16   13 f  287.145   5.1567  282.724   9.1265  270.471   16.411  288.210   10.981  282.073   8.6634  292.217   5.5956 -10.14420 10.31335 
1 1 1    7   16   14 o   63.625   6.0579   14.884   2.2820   11.468   3.8856   16.683   2.8194   56.996   10.539   70.253   5.9759 -13.25706 12.11576 
1 1 1    7   16   15 o   71.198   4.6797   17.376   2.1623   16.342   3.4863   18.022   2.7565   69.368   7.4837   73.027   5.6207 -3.658653 9.359355 
1 1 1    7   16   16 o  132.703   5.5998   59.933   4.9905   59.966   7.0622   59.900   7.0532  132.738   7.9223  132.668   7.9164 0.7081604E-01 11.19962 
1 1 1    7   16   17 o   91.637   5.5779   30.468   2.8701   25.017   5.7062   32.314   3.3208   85.436   9.9452   97.838   5.0541 -12.40139 11.15575 
1 1 1    7   16   18 f   28.094   7.2514   2.1949   1.7080   2.4535   2.9347   2.0624   2.1004   29.825   11.043   26.363   9.4017 3.462273 14.50286 
1 1 1    7   16   19 o  114.031   4.8102   43.943   2.8551   44.415   6.6546   43.837   3.1608  114.026   8.6901  114.036   4.1272 -0.9918213E-02 9.620343 
1 1 1    7   16   20 o  130.626   4.7262   61.829   3.2471   51.655   7.0950   64.525   3.6521  122.897   8.5964  138.355   3.9306 -15.45783 9.452392 
1 1 1    7   16   21 o  212.224   4.6782  156.971   5.4569  145.739   11.577  160.179   6.1874  206.528   8.3467  217.919   4.2278 -11.39102 9.356372 
1 1 1    7   16   22 o  124.074   4.6403   52.905   3.0000   51.290   6.9075   53.281   3.3305  122.442   8.4003  125.705   3.9452 -3.263016 9.280615 
1 1 1    7   16   23 o   24.531   9.1722   1.5937   2.0345   0.0000   0.0000   1.5937   2.0345  ?   ?    24.531   9.1722      ?      ? 
1 1 1    7   16   24 o   54.971   6.8236   10.291   2.5191   0.0000   0.0000   10.291   2.5191  ?   ?    54.971   6.8236      ?      ? 
1 1 1    7   16   25 o   77.863   5.9845   20.903   2.3478   20.913   5.6625   20.901   2.5800   77.187   10.924   78.538   4.8915 -1.351204 11.96893 
1 1 1    7   16   26 o  129.489   4.8320   58.729   3.2606   55.342   7.4338   59.535   3.6282  126.299   8.7643  132.680   4.0719 -6.380745 9.663994 
1 1 1    7   16   27 o   29.238   8.3176   1.9410   2.2360  -0.0063   4.9375   2.4434   2.5079   30.147   13.100   28.329   10.253 1.818022 16.63523 
1 1 1    7   17    0 o  127.521   7.5387   55.381   6.4044   0.0000   0.0000   55.381   6.4044  127.521   7.5387  127.521   7.5387 -0.000000 0.000000 
1 1 1    7   17    1 o   92.619   4.5061   25.866   2.3472   23.625   2.6233   34.861   5.2557   83.755   4.6638  101.482   7.7116 -17.72672 9.012224 
1 1 1    7   17    2 o   83.175   4.8227   23.304   2.6939   23.304   2.6939   0.0000   0.0000   83.175   4.8227  ?   ?       ?      ? 
1 1 1    7   17    3 o  255.330   7.8297  220.755   13.426  220.755   13.426   0.0000   0.0000  255.330   7.8297  ?   ?       ?      ? 
1 1 1    7   17    4 o   52.827   11.789   9.9119   4.0764   9.9119   4.0764   0.0000   0.0000   52.827   11.789  ?   ?       ?      ? 
1 1 1    7   17    5 o   51.357   12.368   9.3923   4.2150   9.3923   4.2150   0.0000   0.0000   51.357   12.368  ?   ?       ?      ? 
1 1 1    7   17    6 o   38.722   10.604   5.2736   2.8386   5.2736   2.8386   0.0000   0.0000   38.722   10.604  ?   ?       ?      ? 
1 1 1    7   17    7 o  178.241   5.2517  107.495   6.2863  108.229   8.9195  106.769   8.8609  178.847   7.4262  177.636   7.4277 1.210785 10.50335 
1 1 1    7   17    8 o  110.724   5.6130   41.629   4.1624   45.141   5.8871   38.118   5.8860  115.447   7.5932  106.002   8.2683 9.444786 11.22593 
1 1 1    7   17    9 o  171.269   5.2768   99.622   6.0465   89.351   8.5188  110.051   8.5837  162.277   7.8168  180.261   7.0905 -17.98442 10.55354 
1 1 1    7   17   10 f  151.450   3.5318   77.182   3.5922   0.0000   0.0000   77.182   3.5922  ?   ?   151.450   3.5318      ?      ? 
1 1 1    7   17   11 o  166.011   3.7273   92.759   4.1555   0.0000   0.0000   92.759   4.1555  ?   ?   166.011   3.7273      ?      ? 
1 1 1    7   17   12 o   25.012   8.1602   2.0526   1.5751   0.0000   0.0000   2.0526   1.5751  ?   ?    25.012   8.1602      ?      ? 
1 1 1    7   17   13 o  206.281   4.5802  143.497   6.3451   0.0000   0.0000  143.497   6.3451  ?   ?   206.281   4.5802      ?      ? 
1 1 1    7   17   14 o  179.883   4.4915  109.127   5.4259   0.0000   0.0000  109.127   5.4259  ?   ?   179.883   4.4915      ?      ? 
1 1 1    7   17   15 o  204.786   4.7093  141.470   6.4767   0.0000   0.0000  141.470   6.4767  ?   ?   204.786   4.7093      ?      ? 
1 1 1    7   17   16 o  127.065   4.3905   54.471   3.7465   0.0000   0.0000   54.471   3.7465  ?   ?   127.065   4.3905      ?      ? 
1 1 1    7   17   17 o   58.991   7.9679   12.227   2.9648   12.268   4.9546   12.204   3.7005   58.270   12.992   59.713   9.2278 -1.442490 15.93583 
1 1 1    7   17   18 o   82.721   6.0124   23.432   3.0706   23.280   5.5530   23.500   3.6853   82.235   10.055   83.207   6.5951 -0.9723740 12.02479 
1 1 1    7   17   19 o   90.699   5.3532   30.400   2.3819   24.543   5.6242   31.680   2.6293   84.462   9.9153   96.935   4.0390 -12.47258 10.70637 
1 1 1    7   17   20 o   48.706   7.7979   8.7416   1.9168   7.4854   4.9352   8.9647   2.0801   45.982   14.386   51.430   6.0224 -5.447800 15.59581 
1 1 1    7   17   21 o  144.813   5.0245   67.579   3.5637   77.166   9.2262   65.898   3.8636  149.864   9.1671  139.762   4.1163 10.10214 10.04890 
1 1 1    7   17   22 o  101.353   4.9655   34.760   3.3798   0.0000   0.0000   34.760   3.3798  ?   ?   101.353   4.9655      ?      ? 
1 1 1    7   17   23 o   55.802   6.2093   10.595   2.3269   0.0000   0.0000   10.595   2.3269  ?   ?    55.802   6.2093      ?      ? 
1 1 1    7   17   24 o  129.399   4.1072   56.583   3.5692   0.0000   0.0000   56.583   3.5692  ?   ?   129.399   4.1072      ?      ? 
1 1 1    7   17   25 o   83.624   5.7180   24.149   2.3493   24.173   5.8422   24.145   2.5659   82.834   10.502   84.413   4.5263 -1.578209 11.43596 
1 1 1    7   17   26 o   94.129   5.8433   32.847   2.6859   27.695   6.4132   33.943   2.9579   88.211   10.826  100.046   4.4023 -11.83541 11.68664 
1 1 1    7   18    0 f   71.301   3.6244   17.220   1.7253   0.0000   0.0000   17.220   1.7253   71.301   3.6244   71.301   3.6244 -0.000000 0.000000 
1 1 1    7   18    1 o   52.310   3.0595   9.0195   1.0439   8.4480   1.3097   10.015   1.7286   50.101   3.8926   54.520   4.7210 -4.419052 6.118903 
1 1 1    7   18    2 o  111.520   4.9420   41.920   3.7012   0.0000   0.0000   41.920   3.7012  ?   ?   111.520   4.9420      ?      ? 
1 1 1    7   18    3 o  168.218   5.6033   95.506   6.3301   0.0000   0.0000   95.506   6.3301  ?   ?   168.218   5.6033      ?      ? 
1 1 1    7   18    4 o   31.289   7.3507   3.4498   1.5184   0.0000   0.0000   3.4498   1.5184  ?   ?    31.289   7.3507      ?      ? 
1 1 1    7   18    5 o  247.521   4.8074  211.033   7.2787  198.397   13.201  216.553   8.7248  241.674   8.1335  253.368   5.1276 -11.69357 9.614861 
1 1 1    7   18    6 o   49.836   9.0100   8.9321   3.0305   8.1235   4.4630   9.6240   4.1281   47.772   13.379   51.899   12.072 -4.126842 18.01992 
1 1 1    7   18    7 o  104.961   5.6823   36.994   3.9816   43.008   5.9627   32.155   5.3489  112.598   7.8853   97.323   8.1838 15.27510 11.36453 
1 1 1    7   18    8 o  141.931   4.3803   66.364   3.6834   71.820   7.2903   64.494   4.2683  145.532   7.4592  138.330   4.5945 7.201981 8.760666 
1 1 1    7   18    9 o  165.723   4.5483   96.209   4.5008   85.743   8.3675  100.471   5.3389  158.832   7.8445  172.615   4.6056 -13.78314 9.096556 
1 1 1    7   18   10 o  120.553   4.5550   47.201   3.2282   53.421   6.5304   45.190   3.7136  125.366   7.7566  115.740   4.7777 9.626129 9.109922 
1 1 1    7   18   11 f  247.272   4.5743  207.888   6.1879  205.801   13.442  208.449   6.9705  245.848   8.1412  248.696   4.1735 -2.848724 9.148634 
1 1 1    7   18   12 o  129.032   4.0946   48.596   2.7749   69.459   6.9051   44.578   3.0304  143.034   7.1885  115.030   3.9228 28.00376 8.189158 
1 1 1    7   18   13 o  108.115   4.4109   35.405   2.3704   46.087   6.2131   33.585   2.5644  116.375   7.9498   99.854   3.8241 16.52107 8.821716 
1 1 1    7   18   14 o   85.664   6.1508   25.151   2.2324   25.033   6.6183   25.166   2.3714   84.936   11.603   86.392   4.0873 -1.455887 12.30154 
1 1 1    7   18   15 o  258.338   4.6645  223.427   6.6993  231.494   14.395  221.197   7.5689  260.577   8.2259  256.099   4.4008 4.477905 9.329098 
1 1 1    7   18   16 o  172.781   4.4813   99.681   4.1031  103.805   9.4151   98.714   4.5588  174.436   8.0371  171.126   3.9668 3.310593 8.962700 
1 1 1    7   18   17 o  133.868   4.8209   59.244   3.8421   64.432   7.5502   57.431   4.4633  137.379   8.1836  130.357   5.0983 7.021347 9.641760 
1 1 1    7   18   18 o  257.570   6.0465  226.979   10.454  234.307   14.769  219.620   14.801  261.820   8.3994  253.320   8.7001 8.500641 12.09303 
1 1 1    7   18   19 f  138.904   4.0212   65.069   3.7511   0.0000   0.0000   65.069   3.7511  ?   ?   138.904   4.0212      ?      ? 
1 1 1    7   18   20 o   33.548   8.0978   4.0056   1.8037   0.0000   0.0000   4.0056   1.8037  ?   ?    33.548   8.0978      ?      ? 
1 1 1    7   18   21 o   23.901   8.7546   1.5975   1.8365   0.0000   0.0000   1.5975   1.8365  ?   ?    23.901   8.7546      ?      ? 
1 1 1    7   18   22 o   27.042   9.1634   2.3804   1.9824   0.0000   0.0000   2.3804   1.9824  ?   ?    27.042   9.1634      ?      ? 
1 1 1    7   18   23 o   41.778   7.4790   6.1613   2.0213   0.0000   0.0000   6.1613   2.0213  ?   ?    41.778   7.4790      ?      ? 
1 1 1    7   18   24 o   96.805   5.1511   31.854   3.3488   0.0000   0.0000   31.854   3.3488  ?   ?    96.805   5.1511      ?      ? 
1 1 1    7   18   25 o   38.582   9.2678   5.4255   2.3712   0.0000   0.0000   5.4255   2.3712  ?   ?    38.582   9.2678      ?      ? 
1 1 1    7   19    0 o   89.944   3.5457   27.323   2.1342   0.0000   0.0000   27.323   2.1342   89.944   3.5457   89.944   3.5457 -0.000000 0.000000 
1 1 1    7   19    1 o   69.423   5.0689   16.261   2.3633   0.0000   0.0000   16.261   2.3633  ?   ?    69.423   5.0689      ?      ? 
1 1 1    7   19    2 f  128.917   4.8402   60.583   3.7935   44.995   6.4527   68.816   4.6896  114.999   8.3551  142.834   4.8889 -27.83457 9.680367 
1 1 1    7   19    3 o   37.904   7.4499   4.2936   1.5466   6.3247   3.9397   3.9236   1.6815   42.470   12.774   33.339   7.6700 9.130985 14.89974 
1 1 1    7   19    4 o  178.463   4.4956  109.707   4.7806  103.636   9.0628  112.048   5.6272  174.640   7.7272  182.286   4.5967 -7.645798 8.991110 
1 1 1    7   19    5 o  271.188   4.9238  250.638   8.2168  246.148   14.918  252.594   9.8447  268.898   8.2610  273.477   5.3603 -4.579102 9.847654 
1 1 1    7   19    6 o  121.857   4.4841   50.147   3.2254   50.533   6.3100   50.010   3.7526  121.937   7.7055  121.777   4.5886 0.1599579 8.968229 
1 1 1    7   19    7 o  229.889   5.5224  179.740   8.5238  184.778   12.083  174.750   12.026  233.129   7.7180  226.648   7.9007 6.481155 11.04480 
1 1 1    7   19    8 o   37.080   8.3197   4.1170   1.7556   5.2287   4.8918   3.9527   1.8809   40.748   14.367   33.412   8.3932 7.335850 16.63940 
1 1 1    7   19    9 o  299.623   5.2448  307.347   9.7495  298.595   17.393  311.357   11.773  295.810   8.7553  303.437   5.7773 -7.627045 10.48961 
1 1 1    7   19   10 o   73.287   4.1051   17.996   2.0047   19.470   3.0734   16.904   2.6447   75.855   6.0331   70.720   5.5686 5.135101 8.210174 
1 1 1    7   19   11 o  235.776   4.8316  189.874   6.9870  186.071   12.747  191.507   8.3537  233.528   8.1281  238.023   5.2260 -4.495728 9.663189 
1 1 1    7   19   12 f   93.587   4.6341   25.295   2.1238   36.642   5.7952   23.534   2.2826  103.620   8.3278   83.555   4.0679 20.06490 9.268225 
1 1 1    7   19   13 o  155.536   4.6165   81.441   3.5508   82.909   8.8451   81.159   3.8769  155.853   8.4507  155.219   3.7192 0.6341705 9.232929 
1 1 1    7   19   14 f   76.147   5.7829   16.680   1.9218   24.271   6.0191   15.818   2.0280   83.826   10.692   68.468   4.4105 15.35851 11.56587 
1 1 1    7   19   15 f  137.082   4.9759   65.778   3.2925   61.127   8.2467   66.660   3.5911  133.520   9.1969  140.643   3.8021 -7.122467 9.951790 
1 1 1    7   19   16 o  157.569   4.5160   87.019   3.7879   79.628   8.3568   88.931   4.2496  152.710   8.1485  162.427   3.8958 -9.716492 9.031907 
1 1 1    7   19   17 o  165.320   4.3906   89.137   3.8500   98.675   8.9533   86.973   4.2644  170.035   7.8407  160.605   3.9537 9.429947 8.781139 
1 1 1    7   19   18 o   61.282   8.3519   13.863   3.2748   10.844   5.0534   16.049   4.2999   54.306   13.821   68.257   9.3803 -13.95134 16.70381 
1 1 1    7   19   19 o  122.789   4.7724   50.701   3.0405   52.335   7.1474   50.340   3.3597  123.450   8.6212  122.129   4.0962 1.321083 9.544852 
1 1 1    7   19   20 o  112.569   4.7333   41.901   2.6171   45.246   6.6587   41.290   2.8462  114.542   8.6563  110.596   3.8320 3.945602 9.466525 
1 1 1    7   19   21 o   60.375   5.9344   12.403   2.4062   0.0000   0.0000   12.403   2.4062  ?   ?    60.375   5.9344      ?      ? 
1 1 1    7   19   22 o  100.328   4.8876   34.151   3.2932   0.0000   0.0000   34.151   3.2932  ?   ?   100.328   4.8876      ?      ? 
1 1 1    7   19   23 o  147.122   4.7091   74.796   3.6450   73.338   8.2913   75.145   4.0582  145.245   8.5002  148.999   4.0556 -3.753860 9.418181 
1 1 1    7   19   24 o  136.247   4.8630   63.819   3.4607   64.308   7.9914   63.706   3.8394  135.434   8.7862  137.060   4.1711 -1.626801 9.726062 
1 1 1    7   20    0 f   67.500   11.699   16.798   4.8258   0.0000   0.0000   16.798   4.8258   67.500   11.699   67.500   11.699 -0.000000 0.000000 
1 1 1    7   20    1 o  107.440   4.1144   38.902   2.9687   0.0000   0.0000   38.902   2.9687  ?   ?   107.440   4.1144      ?      ? 
1 1 1    7   20    2 o  183.136   4.5303  118.935   4.9021  102.089   9.1646  125.687   5.8019  173.216   7.8783  193.056   4.4750 -19.83998 9.060557 
1 1 1    7   20    3 o  276.344   4.9770  261.220   8.4392  253.840   15.354  264.415   10.102  272.927   8.3769  279.761   5.3768 -6.833282 9.953983 
1 1 1    7   20    4 o  108.646   4.6929   41.206   2.9094   37.683   5.8347   42.372   3.3564  105.191   8.2594  112.102   4.4584 -6.910629 9.385893 
1 1 1    7   20    5 o   80.489   5.3649   21.796   2.3913   22.412   5.1540   21.627   2.6994   80.937   9.4821   80.041   5.0217 0.8955841 10.72977 
1 1 1    7   20    6 o   71.208   5.7022   16.943   2.2086   17.843   4.9039   16.714   2.4737   72.078   10.131   70.337   5.2368 1.740936 11.40433 
1 1 1    7   20    7 o  123.247   4.6015   49.366   3.6229   44.996   4.4028   58.528   6.3756  115.306   5.6857  131.188   7.2366 -15.88213 9.203019 
1 1 1    7   20    8 o  148.031   3.5094   74.299   3.4501   72.068   5.2426   76.003   4.5823  145.992   5.3471  150.069   4.5467 -4.077133 7.018866 
1 1 1    7   20    9 o  107.964   3.7266   37.752   2.6435   48.295   4.3086   31.388   3.3477  119.537   5.3670   96.391   5.1715 23.14676 7.453189 
1 1 1    7   20   10 o  109.771   3.7336   40.295   2.7080   43.057   4.2859   38.460   3.4937  112.816   5.6569  106.727   4.8744 6.089310 7.467291 
1 1 1    7   20   11 o  219.243   4.7601  163.566   6.4046  162.393   11.713  164.067   7.6494  218.177   7.9941  220.309   5.1701 -2.131866 9.520288 
1 1 1    7   20   12 o  139.587   4.7595   59.705   3.8410   79.351   8.2281   54.232   4.3432  152.501   8.0340  126.673   5.1054 25.82767 9.518983 
1 1 1    7   20   13 o  157.682   4.2187   85.597   3.5093   82.012   7.9331   86.469   3.9130  155.158   7.6134  160.206   3.6369 -5.048553 8.437447 
1 1 1    7   20   14 o   94.569   5.9989   26.997   3.1807   37.487   7.1817   24.438   3.5475  104.252   10.258   84.886   6.2230 19.36646 11.99774 
1 1 1    7   20   15 o   67.260   8.4486   20.573   2.1572   10.721   6.4480   21.814   2.2891   54.114   16.357   80.405   4.2392 -26.29126 16.89718 
1 1 1    7   20   16 o   26.352   6.7038   2.2094   1.5491  -8.3921   5.1222   3.2766   1.6252   22.312   10.839   30.393   7.8922 -8.080873 13.40751 
1 1 1    7   20   17 o   99.963   5.0792   33.475   2.6662   35.072   6.1916   33.111   2.9542  100.923   9.1352   99.004   4.4432 1.918976 10.15846 
1 1 1    7   20   18 o  126.624   4.8314   52.857   3.5314   58.409   7.2949   51.158   4.0358  130.326   8.3348  122.922   4.8889 7.403839 9.662801 
1 1 1    7   20   19 o  109.047   5.0702   37.645   3.2996   47.581   6.6575   34.410   3.7991  117.464   8.4394  100.630   5.6216 16.83452 10.14032 
1 1 1    7   20   20 o   49.295   6.6880   8.3125   2.2141   0.0000   0.0000   8.3125   2.2141  ?   ?    49.295   6.6880      ?      ? 
1 1 1    7   20   21 o  136.309   4.7258   63.046   4.3261   0.0000   0.0000   63.046   4.3261  ?   ?   136.309   4.7258      ?      ? 
1 1 1    7   20   22 o   32.618   7.6913   3.4170   1.5292   3.3192   4.2962   3.4312   1.6364   34.362   13.218   30.874   7.8689 3.488384 15.38259 
1 1 1    7   21    0 o   33.403   16.302   5.6697   4.3140   0.0000   0.0000   5.6697   4.3140   33.403   16.302   33.403   16.302 -0.000000 0.000000 
1 1 1    7   21    1 o  203.443   4.5023  140.467   5.4415  139.852   10.506  140.692   6.3613  202.698   7.7177  204.189   4.6389 -1.490707 9.004578 
1 1 1    7   21    2 o   90.428   3.7746   27.149   2.1893   29.261   3.7531   26.060   2.6954   92.969   6.0112   87.887   4.5668 5.081436 7.549147 
1 1 1    7   21    3 o  128.869   3.5367   55.427   3.0029   59.363   4.7991   52.895   3.8496  132.526   5.3922  125.212   4.5780 7.314018 7.073411 
1 1 1    7   21    4 o  101.685   3.6833   34.998   2.4482   34.650   3.9323   35.219   3.1286  101.198   5.7860  102.172   4.5596 -0.9742584 7.366673 
1 1 1    7   21    5 o  104.612   3.7470   37.823   2.5391   33.480   4.0360   40.667   3.2665   99.428   6.0444  109.797   4.4300 -10.36901 7.493966 
1 1 1    7   21    6 o   56.290   5.1681   10.164   1.8123   12.441   3.3746   9.2417   2.1484   60.357   8.3253   52.222   6.1259 8.135109 10.33622 
1 1 1    7   21    7 o   32.078   8.2606   2.4582   2.3274   0.9689   2.9681   4.8360   3.7503   26.187   10.684   37.970   12.601 -11.78349 16.52111 
1 1 1    7   21    8 f   27.155   6.9129   2.1298   1.5070   2.0869   2.8070   2.1471   1.7863   28.462   10.747   25.848   8.6986 2.613956 13.82585 
1 1 1    7   21    9 o   70.174   4.6550   17.449   2.0785   13.971   3.3206   19.690   2.6653   64.029   7.7223   76.320   5.2002 -12.29084 9.309978 
1 1 1    7   21   10 o   48.546   6.3871   8.5941   1.9337   6.9435   3.1588   9.5834   2.4455   43.984   10.778   53.109   6.8565 -9.125568 12.77413 
1 1 1    7   21   11 o  154.079   3.7261   80.584   3.8160   78.111   5.7779   82.497   5.0821  151.890   5.6644  156.269   4.8426 -4.379547 7.452229 
1 1 1    7   21   12 o  122.034   5.0291   45.956   3.4863   59.899   7.6373   42.287   3.9183  132.255   8.5987  111.812   5.2181 20.44296 10.05819 
1 1 1    7   21   13 o   35.488   8.9025   3.4896   1.9313   4.2430   5.7046   3.3921   2.0526   39.834   15.252   31.142   9.1860 8.692562 17.80507 
1 1 1    7   21   14 o  145.607   4.8456   72.005   3.3428   72.576   8.7379   71.908   3.6180  145.189   8.9614  146.025   3.6894 -0.8355713 9.691187 
1 1 1    7   21   15 f  151.353   4.8568   81.339   3.5902   73.098   8.7814   82.993   3.9340  145.816   8.9674  156.889   3.7338 -11.07298 9.713653 
1 1 1    7   21   16 o   79.910   6.6378   22.523   2.2322   21.635   6.5755   22.639   2.3731   77.996   12.553   81.824   4.3186 -3.827408 13.27553 
1 1 1    7   21   17 f   53.694   7.8264   10.509   2.2114   9.9068   5.0801   10.650   2.4564   51.522   14.218   55.867   6.5472 -4.344982 15.65277 
1 1 1    7   21   18 o  133.307   4.8487   59.303   3.7127   63.886   7.6746   57.902   4.2421  135.937   8.4067  130.678   4.8338 5.259247 9.697329 
1 1 1    7   21   19 f   83.520   7.4256   24.024   4.1650   0.0000   0.0000   24.024   4.1650  ?   ?    83.520   7.4256      ?      ? 
1 1 1    7   21   20 o  104.342   7.0055   37.495   4.9090   0.0000   0.0000   37.495   4.9090  ?   ?   104.342   7.0055      ?      ? 
1 1 1    7   22    0 o   89.036   9.2306   27.737   5.3835   0.0000   0.0000   27.737   5.3835   89.036   9.2306   89.036   9.2306 -0.000000 0.000000 
1 1 1    7   22    1 o   78.926   6.6645   21.387   3.5187   23.885   5.0397   19.011   4.9150   83.501   8.9871   74.350   9.8435 9.151115 13.32899 
1 1 1    7   22    2 o   61.065   5.7780   10.384   1.8374   16.818   4.7222   9.2366   1.9946   69.893   10.060   52.237   5.6857 17.65562 11.55591 
1 1 1    7   22    3 o   65.689   4.6048   15.610   1.7901   12.495   3.2661   16.948   2.1402   60.514   8.0368   70.864   4.4972 -10.35032 9.209499 
1 1 1    7   22    4 o   76.240   4.1850   19.573   2.0221   20.044   3.5130   19.339   2.4729   76.815   6.8100   75.666   4.8664 1.148849 8.370052 
1 1 1    7   22    5 o   96.460   3.8772   32.306   2.4117   28.177   3.8559   34.959   3.0909   91.149   6.2991  101.771   4.5224 -10.62277 7.754441 
1 1 1    7   22    6 o  185.594   3.5979  116.424   4.4652  116.492   6.6290  116.367   6.0412  185.587   5.3187  185.601   4.8468 -0.1387024E-01 7.195852 
1 1 1    7   22    7 o  224.077   4.7921  168.053   6.8473  162.652   8.3900  178.825   11.849  219.158   5.7005  228.997   7.7047 -9.839493 9.584240 
1 1 1    7   22    8 o  173.953   3.6750  102.764   4.2697   97.496   6.2762  107.303   5.8255  169.709   5.5068  178.197   4.8679 -8.488373 7.349954 
1 1 1    7   22    9 o  128.364   3.8136   56.484   3.2000   52.431   5.0446   59.213   4.1394  124.331   6.0417  132.397   4.6555 -8.065819 7.627292 
1 1 1    7   22   10 o   23.311   6.8257   0.1845   1.5843   1.8645   3.0625  -0.4294   1.8513   28.551   11.110   18.070   7.9329 10.48102 13.65138 
1 1 1    7   22   11 o   97.505   4.1762   32.048   2.6545   33.211   4.3406   31.354   3.3550   98.787   6.5427   96.223   5.1918 2.564018 8.352357 
1 1 1    7   22   12 f  140.214   3.8322   65.739   3.5718   72.422   5.5477   61.007   4.6681  146.170   5.6514  134.258   5.1773 11.91180 7.664416 
1 1 1    7   22   13 o   44.092   8.7575   4.9638   1.9391   10.903   5.6817   4.1808   2.0629   53.996   15.086   34.187   8.8988 19.80922 17.51508 
1 1 1    7   22   14 o  155.723   5.8764   83.485   6.1099   84.759   9.1729   82.469   8.1916  156.582   8.7231  154.864   7.8764 1.718658 11.75285 
1 1 1    7   22   15 o   54.371   8.2404   12.979   1.8432   7.1128   5.9370   13.605   1.9390   45.343   15.839   63.398   4.5542 -18.05483 16.48086 
1 1 1    7   22   16 f  145.291   5.1632   78.318   3.6374   64.079   8.7199   81.317   4.0023  135.461   9.5852  155.121   3.8419 -19.65971 10.32649 
1 1 1    7   22   17 o  119.941   5.6795   51.846   3.5810   46.343   7.9355   53.253   4.0128  114.623   10.309  125.258   4.7703 -10.63467 11.35895 
1 1 1    7   22   18 o  225.754   6.8284  175.346   10.352   0.0000   0.0000  175.346   10.352  ?   ?   225.754   6.8284      ?      ? 
1 1 1    7   22   19 o   75.481   5.2014   19.431   2.6366   0.0000   0.0000   19.431   2.6366  ?   ?    75.481   5.2014      ?      ? 
1 1 1    7   23    0 o  137.199   7.9092   64.379   7.2320   0.0000   0.0000   64.379   7.2320  137.199   7.9092  137.199   7.9092 -0.000000 0.000000 
1 1 1    7   23    1 o   89.617   6.2934   27.581   3.7854   28.425   5.3254   26.719   5.3817   91.045   8.7097   88.189   9.0868 2.855865 12.58683 
1 1 1    7   23    2 o   65.301   7.1305   13.732   1.9717   16.681   5.8676   13.357   2.0934   67.750   13.371   62.852   4.9595 4.898346 14.26104 
1 1 1    7   23    3 o  116.529   3.7174   46.338   2.8269   44.291   4.5160   47.657   3.6250  114.279   5.8844  118.779   4.5444 -4.500679 7.434870 
1 1 1    7   23    4 o   63.421   4.6667   13.371   1.8603   14.566   3.3300   12.829   2.2429   65.301   7.5933   61.541   5.4271 3.760620 9.333364 
1 1 1    7   23    5 f   86.012   4.0233   24.303   2.2267   27.815   3.8326   22.514   2.7358   90.456   6.3090   81.568   4.9943 8.888206 8.046541 
1 1 1    7   23    6 o   45.180   6.0473   6.7455   1.6471   8.1667   3.1068   6.1898   1.9426   47.733   10.012   42.626   6.7860 5.106762 12.09463 
1 1 1    7   23    7 o  159.989   4.8451   88.114   4.9725   90.490   6.2268   83.932   8.2610  163.355   5.6760  156.623   7.8539 6.731232 9.690231 
1 1 1    7   23    8 o  172.001   3.6274   99.790   4.1648  103.009   6.2843   97.268   5.5615  174.404   5.3654  169.598   4.8829 4.806030 7.254713 
1 1 1    7   23    9 o  125.128   3.7600   53.218   3.1169   52.122   4.7921   54.021   4.1035  123.908   5.7588  126.348   4.8361 -2.440613 7.520097 
1 1 1    7   23   10 o  179.942   3.7592  110.588   4.5006  104.147   6.7218  115.823   6.0593  175.010   5.7192  184.874   4.8804 -9.863617 7.518419 
1 1 1    7   23   11 o   65.344   5.1129   14.383   2.1460   15.439   3.6608   13.831   2.6488   66.971   8.1394   63.717   6.1902 3.254059 10.22588 
1 1 1    7   23   12 o   40.415   7.5647   5.7076   1.9080   6.2980   3.7245   5.4976   2.2217   41.666   12.395   39.164   8.6757 2.501862 15.12949 
1 1 1    7   23   13 o   90.763   4.5200   27.727   2.7076   30.371   4.3181   26.014   3.4758   94.164   6.8283   87.362   5.9243 6.802551 9.040089 
1 1 1    7   23   14 o  206.162   5.0335  144.992   6.2242  148.466   11.893  143.682   7.3043  206.794   8.5640  205.529   5.2919 1.264206 10.06707 
1 1 1    7   23   15 o  124.659   5.3524   54.361   3.8220   52.282   7.6946   55.042   4.4036  122.128   9.3816  127.191   5.1554 -5.062752 10.70484 
1 1 1    7   23   16 o   98.220   5.4106   31.136   2.3737   36.717   6.8761   30.381   2.5292  101.737   10.064   94.702   3.9767 7.034859 10.82124 
1 1 1    7   24    0 o   59.282   13.661   13.814   4.7342   0.0000   0.0000   13.814   4.7342   59.282   13.661   59.282   13.661 -0.000000 0.000000 
1 1 1    7   24    1 o   49.552   9.0879   9.0460   3.0491   9.1272   4.3703   8.9689   4.2560   49.750   12.953   49.353   12.750 0.3969612 18.17582 
1 1 1    7   24    2 o   50.815   9.2975   9.4771   3.2063   8.1062   4.3798   11.060   4.7066   46.930   13.293   54.700   13.003 -7.770313 18.59493 
1 1 1    7   24    3 o   49.374   5.6413   8.4839   1.6570   8.5898   3.0478   8.4394   1.9742   48.945   9.6155   49.803   5.9026 -0.8584595 11.28266 
1 1 1    7   24    4 o  148.242   3.6034   74.700   3.5342   73.564   5.4665   75.515   4.6326  147.139   5.5321  149.344   4.6189 -2.205338 7.206835 
1 1 1    7   24    5 o  119.172   3.6642   48.090   2.8900   48.753   4.4982   47.624   3.7713  119.768   5.5924  118.575   4.7359 1.193184 7.328302 
1 1 1    7   24    6 o  198.252   3.7443  134.191   4.9356  126.802   7.4018  140.107   6.6228  193.140   5.7065  203.365   4.8493 -10.22447 7.488655 
1 1 1    7   24    7 f   46.312   8.0870   7.4135   2.5205   5.0957   3.2530   10.895   3.9868   37.852   11.653   54.772   11.216 -16.92078 16.17400 
1 1 1    7   24    8 o   47.675   6.2945   7.8266   1.8372   8.5447   3.3026   7.5048   2.2109   48.538   10.442   46.811   7.0328 1.726883 12.58909 
1 1 1    7   24    9 o   44.011   6.5350   6.6537   1.7205   7.3741   3.3155   6.3882   2.0128   44.849   11.074   43.174   6.9419 1.675327 13.06993 
1 1 1    7   24   10 o   25.363   6.7884   1.6617   1.6673  -2.4417   3.5604   2.8143   1.8870   22.249   10.259   28.477   8.8933 -6.227461 13.57686 
1 1 1    7   24   11 o   50.654   5.9680   7.9070   1.8677   13.168   3.4196   5.6705   2.2296   61.626   8.2626   39.681   8.6137 21.94442 11.93592 
1 1 1    7   24   12 o  145.011   3.8552   71.693   3.7182   71.586   5.6599   71.774   4.9317  144.764   5.8218  145.258   5.0556 -0.4938660 7.710499 
1 1 1    7   24   13 o   71.869   4.7178   16.858   2.2068   21.707   3.7277   14.242   2.7381   79.327   6.9972   64.411   6.3300 14.91587 9.435561 
1 1 1    7   25    0 f   21.729   14.120  -0.0047   4.9402   0.0000   0.0000  -0.0047   4.9402   21.729   14.120   21.729   14.120 -0.000000 0.000000 
1 1 1    7   25    1 o   46.127   9.5763   8.0590   3.2930   5.0544   5.0549   10.274   4.3404   39.692   14.527   52.562   12.482 -12.86975 19.15259 
1 1 1    7   25    2 o   29.474   8.9078   0.3206   3.0701   1.3380   4.8634  -0.3534   3.9586   32.193   13.456   26.754   11.676 5.438641 17.81566 
1 1 1    7   25    3 o   30.234   7.9807   2.3230   1.5136   3.0036   4.6912   2.2439   1.5991   34.795   13.689   25.674   8.2085 9.120781 15.96148 
1 1 1    7   25    4 f   22.351   6.6398   0.6600   1.5012  -1.5765   3.4365   1.1875   1.6688   22.971   10.393   21.731   8.2665 1.239691 13.27966 
1 1 1    7   25    5 o   50.714   6.7089   9.5980   1.9794   8.1698   3.7142   10.164   2.3392   46.931   11.798   54.497   6.3915 -7.565205 13.41771 
1 1 1    7   25    6 o   59.012   5.5048   12.293   2.0530   11.213   3.4663   12.877   2.5481   56.662   9.1091   61.361   6.1834 -4.698292 11.00954 
1 1 1    7   25    7 o  122.661   5.1616   52.300   3.9584   53.099   4.8184   50.640   6.9424  124.720   5.7527  120.602   8.5717 4.118423 10.32313 
1 1 1    7   25    8 o   71.266   4.6766   17.395   2.1346   17.632   3.6143   17.268   2.6453   71.396   7.5380   71.136   5.5372 0.2606735 9.353168 
1 1 1    7   25    9 o  118.939   3.8461   46.175   2.9874   57.697   4.9898   39.737   3.7297  129.894   5.7201  107.984   5.1431 21.90932 7.692288 
1 1 1    7   25   10 o   75.037   4.5577   19.277   2.2444   19.760   3.5929   18.968   2.8742   75.625   7.0744   74.450   5.7485 1.174431 9.115448 
1 1 1    7   26    0 o   88.968   9.2984   28.070   5.4167   0.0000   0.0000   28.070   5.4167   88.968   9.2984   88.968   9.2984 -0.000000 0.000000 
1 1 1    7   26    1 f   31.793   8.8908   1.3049   2.9431  -1.3929   3.8119   5.2866   4.6308   24.448   11.014   39.138   13.960 -14.69032 17.78154 
1 1 1    7   26    2 o   91.961   6.3312   29.717   3.9086   30.701   5.5404   28.741   5.5149   93.538   8.8199   90.385   9.0855 3.152771 12.66240 
1 1 1    8    0    0 o  304.534   7.9772  312.207   16.289   0.0000   0.0000  312.207   16.289  304.534   7.9772  304.534   7.9772 -0.000000 0.000000 
1 1 1    8    0    1 o  808.749   11.963  2208.91   64.909  2225.68   91.821  2192.16   91.770  811.837   16.858  805.661   16.978 -0.000000 0.000000 
1 1 1    8    0    2 o   20.727   12.666   1.2171   3.3495   0.0000   0.0000   1.2171   3.3495   20.727   12.666   20.727   12.666 -0.000000 0.000000 
1 1 1    8    0    3 o  490.249   7.7994  809.753   25.648  816.825   36.284  802.690   36.261  492.398   10.985  488.099   11.075 -0.000000 0.000000 
1 1 1    8    0    4 o  139.783   4.8437   66.154   4.5026   58.610   6.2855   74.105   6.4531  131.484   7.1669  148.082   6.5177 -0.000000 0.000000 
1 1 1    8    0    5 o  441.604   7.2222  656.840   21.393  659.520   30.265  654.163   30.244  442.509   10.196  440.700   10.231 -0.000000 0.000000 
1 1 1    8    0    6 o  117.529   5.2029   46.995   4.0510   41.668   5.6643   52.573   5.7961  110.553   7.7155  124.505   6.9822 -0.000000 0.000000 
1 1 1    8    0    7 f  267.193   5.3938  240.506   9.6606  240.109   13.685  240.900   13.640  266.970   7.6470  267.415   7.6088 -0.000000 0.000000 
1 1 1    8    0    8 f  206.078   5.0135  143.261   6.9176  141.636   9.8747  144.826   9.6937  204.913   7.1958  207.243   6.9829 -0.000000 0.000000 
1 1 1    8    0    9 o  196.669   5.0267  130.528   6.6167  126.909   9.3899  134.097   9.3253  193.934   7.2325  199.404   6.9830 -0.000000 0.000000 
1 1 1    8    0   10 o   42.466   11.030   8.2772   3.0117   6.5355   4.4752   9.7191   4.0717   36.506   16.722   48.425   14.389 -0.000000 0.000000 
1 1 1    8    0   11 o   30.234   11.108   4.4671   3.0074   3.1612   4.6430   5.4111   3.9475   27.374   15.755   33.095   15.664 -0.000000 0.000000 
1 1 1    8    0   12 o  280.825   5.6904  265.839   10.710  263.307   15.236  268.313   15.058  279.489   8.1330  282.162   7.9611 -0.000000 0.000000 
1 1 1    8    0   13 o  238.256   5.3486  191.202   8.5327  200.224   12.323  182.895   11.826  243.666   7.5472  232.846   7.5809 -0.000000 0.000000 
1 1 1    8    0   14 f  201.173   5.1683  136.539   6.9595  139.352   9.9929  133.889   9.6982  203.187   7.3450  199.159   7.2730 -0.000000 0.000000 
1 1 1    8    0   15 o   83.893   6.5536   24.599   3.5626   23.787   5.2150   25.309   4.8785   82.363   9.7933   85.422   8.7116 -0.000000 0.000000 
1 1 1    8    0   16 o  242.133   5.4152  197.832   8.7833  200.727   12.599  195.094   12.252  243.853   7.7106  240.414   7.6054 -0.000000 0.000000 
1 1 1    8    0   17 o  112.357   5.5024   43.367   4.0761   39.018   5.8858   47.376   5.6504  106.697   8.3309  118.017   7.1904 -0.000000 0.000000 
1 1 1    8    0   18 o   31.270   15.149   4.8735   3.7143   0.0000   0.0000   4.8735   3.7143   31.270   15.149   31.270   15.149 -0.000000 0.000000 
1 1 1    8    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   20 f   19.491   11.881   1.1369   2.9310   1.1369   2.9310   0.0000   0.0000   19.491   11.881   19.491   11.881 -0.000000 0.000000 
1 1 1    8    0   21 f  132.205   5.0941   59.403   4.4912   60.694   6.3484   58.111   6.3547  133.674   7.1178  130.737   7.2896 -0.000000 0.000000 
1 1 1    8    0   22 o   50.453   8.7929   10.091   2.5029   9.7585   4.0817   10.291   3.1686   48.311   14.445   52.594   10.030 -0.000000 0.000000 
1 1 1    8    0   23 o  100.996   5.9385   35.245   3.9307   34.085   5.8786   36.184   5.2861   99.272   8.9871  102.719   7.7649 -0.000000 0.000000 
1 1 1    8    0   24 o   87.568   6.1894   26.414   3.5213   28.404   5.4459   24.985   4.6160   90.296   9.1996   84.841   8.2828 -0.000000 0.000000 
1 1 1    8    0   25 o   58.670   9.2343   14.678   2.5187   11.107   5.2276   15.757   2.8743   49.893   17.293   67.447   6.4831 -0.000000 0.000000 
1 1 1    8    0   26 o  105.025   5.8172   37.938   4.0417   38.918   5.8633   37.050   5.5788  106.306   8.3305  103.744   8.1218 -0.000000 0.000000 
1 1 1    8    0   27 o  161.602   5.5661   89.125   5.9970   84.464   8.5651   93.608   8.3995  157.335   8.1562  165.868   7.5765 -0.000000 0.000000 
1 1 1    8    0   28 o  135.750   5.6048   62.966   5.0695   62.262   7.1247   63.688   7.2149  134.976   7.9224  136.525   7.9304 -0.000000 0.000000 
1 1 1    8    0   29 o   26.302   10.552   3.1470   2.9142   3.7903   3.9271   2.3585   4.3476   27.760   15.036   24.844   14.808 -0.000000 0.000000 
1 1 1    8    0   30 o  288.172   6.2227  282.715   12.009  272.725   17.071  292.502   16.896  283.028   9.0017  293.316   8.5941 -0.000000 0.000000 
1 1 1    8    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   33 o   24.699   13.740   2.9625   3.3749   0.0000   0.0000   2.9625   3.3749   24.699   13.740   24.699   13.740 -0.000000 0.000000 
1 1 1    8    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    0 o   67.453   6.3177   15.685   2.8042   0.0000   0.0000   15.685   2.8042   67.453   6.3177   67.453   6.3177 -0.000000 0.000000 
1 1 1    8    1    1 o  799.201   11.861  2163.20   63.661  2150.87   90.022  2175.52   90.039  796.905   16.821  801.497   16.728 -4.591675 23.72261 
1 1 1    8    1    2 o   98.579   5.1814   32.113   3.3644   24.269   4.4717   42.346   5.1075   84.936   7.8395  112.221   6.7770 -27.28546 10.36274 
1 1 1    8    1    3 o   25.432   6.0574   1.9142   1.3715  -0.4743   2.3176   3.2015   1.7014   20.525   8.9465   30.340   8.1689 -9.815380 12.11484 
1 1 1    8    1    4 o  101.630   3.5391   34.415   2.4034   30.157   3.2466   39.577   3.5749   94.732   5.1032  108.527   4.9050 -13.79415 7.078234 
1 1 1    8    1    5 f  340.100   4.2845  388.795   9.7857  386.090   13.828  391.508   13.850  338.915   6.0756  341.286   6.0427 -2.371429 8.568954 
1 1 1    8    1    6 o  236.573   3.6943  187.893   5.8651  183.844   8.1120  192.328   8.4899  233.907   5.1641  239.239   5.2842 -5.332382 7.388525 
1 1 1    8    1    7 o  146.458   3.4190   72.080   3.3601   68.294   4.7238   75.957   4.7804  142.563   4.9339  150.353   4.7344 -7.790558 6.837963 
1 1 1    8    1    8 o  731.512   7.7354  1804.00   38.001  1811.48   53.748  1796.52   53.734  733.034   10.918  729.990   10.961 3.044861 15.47080 
1 1 1    8    1    9 o  480.566   5.4600  776.784   17.621  768.907   24.912  784.670   24.927  478.124   7.7585  483.008   7.6845 -4.883820 10.91997 
1 1 1    8    1   10 f  366.147   4.5333  450.815   11.147  453.004   15.762  448.624   15.767  367.038   6.3945  365.257   6.4275 1.781128 9.066551 
1 1 1    8    1   11 f   79.829   4.5279   21.422   2.4225   23.321   3.4710   19.619   3.3826   83.280   6.2062   76.378   6.5946 6.901665 9.055709 
1 1 1    8    1   12 o   20.750   6.7582  -2.4410   2.1788  -2.8233   3.0415  -2.0381   3.1226   20.012   9.3144   21.488   9.7945 -1.476807 13.51631 
1 1 1    8    1   13 o  311.671   4.2007  326.764   8.7916  320.646   12.408  332.933   12.459  308.737   5.9842  314.605   5.8969 -5.867920 8.401442 
1 1 1    8    1   14 o  424.398   5.0519  606.295   14.399  608.982   20.377  603.615   20.348  425.339   7.1337  423.457   7.1553 1.881744 10.10384 
1 1 1    8    1   15 o  287.807   4.0569  278.669   7.8392  270.299   11.040  287.180   11.133  283.442   5.7999  292.171   5.6739 -8.729248 8.113717 
1 1 1    8    1   16 f  217.660   3.7018  159.423   5.4104  156.320   7.6366  162.550   7.6665  215.530   5.2760  219.790   5.1939 -4.260483 7.403567 
1 1 1    8    1   17 o  133.751   3.6896   60.182   3.3127   57.762   4.6525   62.671   4.7179  131.021   5.2876  136.481   5.1474 -5.460342 7.379286 
1 1 1    8    1   18 o  114.228   5.0962   44.078   3.9027   46.958   5.5115   41.181   5.5270  117.994   6.9554  110.462   7.4504 7.531906 10.19247 
1 1 1    8    1   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   20 o   78.030   5.8957   20.105   3.0503   16.768   3.9785   24.865   4.7511   70.363   8.4193   85.697   8.2553 -15.33318 11.79134 
1 1 1    8    1   21 o  139.187   3.5586   65.177   3.3183   59.101   4.6103   71.709   4.7799  132.450   5.1831  145.923   4.8776 -13.47285 7.117222 
1 1 1    8    1   22 f  177.587   3.6505  106.287   4.3523  106.455   6.0801  106.111   6.2327  177.740   5.0937  177.435   5.2305 0.3043671 7.300992 
1 1 1    8    1   23 o   94.416   3.8442   29.639   2.4150   27.108   3.1638   33.173   3.7382   89.668   5.2538   99.165   5.6133 -9.496712 7.688407 
1 1 1    8    1   24 o  105.860   3.9575   37.802   2.8096   35.128   3.9231   40.619   4.0257  102.006   5.7268  109.715   5.4637 -7.709183 7.915051 
1 1 1    8    1   25 f   53.763   5.9297   9.8129   2.1309   9.5413   2.8608   10.151   3.1935   52.960   8.0436   54.566   8.7146 -1.605698 11.85938 
1 1 1    8    1   26 o  125.845   3.9085   53.588   3.2978   52.303   4.7679   54.766   4.5661  124.370   5.7085  127.320   5.3402 -2.950150 7.816923 
1 1 1    8    1   27 o   77.934   4.8744   20.643   2.5474   20.473   3.6957   20.797   3.5162   77.602   7.0914   78.265   6.6898 -0.6636353 9.748879 
1 1 1    8    1   28 o  198.132   4.8483  134.021   6.0750  135.444   7.4569  131.214   10.476  200.090   5.5493  196.174   7.9516 3.916626 9.696557 
1 1 1    8    1   29 o  193.184   5.6376  126.979   7.3040  135.958   10.630  118.948   10.053  199.654   7.9278  186.714   8.0173 12.94012 11.27511 
1 1 1    8    1   30 o   53.596   7.9083   11.505   2.5300   7.0717   4.7416   13.270   2.9914   44.758   14.116   62.435   7.1344 -17.67707 15.81669 
1 1 1    8    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   32 o  141.953   8.3080   69.484   7.9201   69.484   7.9201   0.0000   0.0000  141.953   8.3080  ?   ?       ?      ? 
1 1 1    8    1   33 o   26.946   7.1552   1.2578   2.0134   3.8049   2.6969  -1.9497   3.0264   33.104   10.668   20.789   9.5383 12.31468 14.31033 
1 1 1    8    1   34 o   35.999   7.8029   4.6659   2.0704   4.1585   2.8797   5.2087   2.9786   34.273   11.022   37.724   11.048 -3.450741 15.60579 
1 1 1    8    2    0 f  359.758   6.2213  435.236   15.021   0.0000   0.0000  435.236   15.021  359.758   6.2213  359.758   6.2213 -0.000000 0.000000 
1 1 1    8    2    1 o  389.594   6.5693  510.920   17.185  497.030   24.158  525.149   24.450  384.226   9.3623  394.961   9.2180 -10.73514 13.13868 
1 1 1    8    2    2 o  412.300   5.9560  573.371   15.520  576.037   18.998  568.023   26.910  413.894   6.8347  410.706   9.7562 3.187927 11.91208 
1 1 1    8    2    3 f  432.187   5.0004  628.142   14.513  633.936   20.532  622.356   20.517  434.182   7.0414  430.192   7.1018 3.989319 10.00079 
1 1 1    8    2    4 o  390.855   4.6689  513.636   12.254  503.044   17.306  524.285   17.352  386.810   6.6620  394.901   6.5430 -8.090851 9.337764 
1 1 1    8    2    5 o  112.491   3.5762   42.535   2.6908   37.644   3.7561   47.691   3.8565  105.841   5.2843  119.140   4.8200 -13.29816 7.152360 
1 1 1    8    2    6 o   93.566   3.8169   29.413   2.3974   30.611   3.4178   28.251   3.3637   95.444   5.3322   91.689   5.4627 3.755020 7.633711 
1 1 1    8    2    7 o  232.048   3.6268  180.957   5.6518  179.759   7.9756  182.166   8.0101  231.277   5.1350  232.820   5.1230 -1.543549 7.253520 
1 1 1    8    2    8 o  314.159   4.3367  332.190   9.1049  327.753   13.515  335.878   12.320  312.216   6.4456  316.102   5.8037 -3.885468 8.673442 
1 1 1    8    2    9 o   46.168   6.6570   7.4720   2.0228   9.5129   2.8263   5.3287   2.8964   53.179   7.9138   39.158   10.707 14.02160 13.31404 
1 1 1    8    2   10 o  148.622   3.5016   74.237   3.4949   74.035   4.9284   74.440   4.9569  148.419   4.9445  148.824   4.9596 -0.4044037 7.003232 
1 1 1    8    2   11 o  213.837   3.8568  153.640   5.5296  152.549   7.5932  154.871   8.0686  213.036   5.3074  214.639   5.5975 -1.602356 7.713645 
1 1 1    8    2   12 o   86.336   4.4153   25.082   2.5591   24.513   3.6400   25.638   3.5985   85.366   6.3493   87.307   6.1373 -1.941345 8.830647 
1 1 1    8    2   13 o   76.627   4.9905   19.827   2.5553   22.152   3.6193   17.516   3.6082   81.130   6.6428   72.123   7.4494 9.007317 9.980952 
1 1 1    8    2   14 f  118.638   3.8010   47.332   3.0260   49.858   4.3050   44.865   4.2543  121.771   5.2642  115.506   5.4844 6.264450 7.602016 
1 1 1    8    2   15 o  150.152   3.5657   75.684   3.5923   72.284   4.9568   79.446   5.2134  146.606   5.0344  153.697   5.0508 -7.090195 7.131375 
1 1 1    8    2   16 o  197.338   3.7069  131.173   4.9067  134.395   6.8290  127.734   7.0549  199.859   5.0879  194.818   5.3922 5.040237 7.413706 
1 1 1    8    2   17 o   91.463   5.6598   28.080   3.4676   25.978   4.7125   30.562   5.1208   87.750   7.9967   95.176   8.0116 -7.426132 11.31955 
1 1 1    8    2   18 f  343.572   6.2978  399.498   14.529  405.714   20.513  393.239   20.582  346.280   8.8208  340.865   8.9912 5.415680 12.59557 
1 1 1    8    2   19 o   87.845   3.7898   25.823   2.2278   23.890   3.0004   28.198   3.3257   84.210   5.3055   91.481   5.4133 -7.271156 7.579671 
1 1 1    8    2   20 f  160.232   5.0407   86.674   5.4214   83.238   7.5403   90.351   7.8005  156.945   7.1540  163.520   7.1032 -6.575592 10.08142 
1 1 1    8    2   21 o   55.887   7.5866   11.147   2.7484   14.288   3.8200   7.7754   3.9573   64.926   8.7609   46.848   12.388 18.07816 15.17324 
1 1 1    8    2   22 o  148.826   4.4290   74.676   4.1552   74.502   5.0659   75.035   7.2641  148.695   5.0730  148.956   7.2616 -0.2600250 8.858072 
1 1 1    8    2   23 o  165.584   4.4179   92.288   4.6699   91.571   5.7597   93.664   7.9780  164.799   5.2042  166.370   7.1405 -1.571030 8.835725 
1 1 1    8    2   24 o   61.979   6.3619   12.408   2.4236   14.730   4.6002   11.516   2.8515   65.648   10.434   58.310   7.2818 7.338409 12.72382 
1 1 1    8    2   25 o  292.340   6.5638  293.362   12.768  303.530   17.125  280.636   19.158  298.454   8.5441  286.226   9.9666 12.22821 13.12759 
1 1 1    8    2   26 o  112.667   5.6855   43.168   4.2896   43.763   6.3277   42.662   5.8350  113.331   8.3139  112.002   7.7574 1.328621 11.37099 
1 1 1    8    2   27 f  309.909   6.3585  329.245   13.221  318.302   18.893  339.746   18.507  304.694   9.2329  315.125   8.7451 -10.43057 12.71701 
1 1 1    8    2   28 o   98.073   4.5489   32.538   2.9881   29.377   4.1201   36.045   4.3402   93.037   6.5941  103.109   6.2679 -10.07192 9.097740 
1 1 1    8    2   29 f  115.522   4.1568   45.263   3.2203   47.373   4.5147   43.079   4.5946  118.298   5.6828  112.745   6.0681 5.553032 8.313600 
1 1 1    8    2   30 f   82.373   6.4413   23.166   3.5372   22.239   4.6885   24.391   5.3892   80.558   8.6663   84.188   9.5319 -3.629860 12.88259 
1 1 1    8    2   31 o   42.115   9.0482   6.4012   2.8338   7.6252   3.7118   4.6910   4.3875   45.838   11.939   38.391   13.599 7.446907 18.09638 
1 1 1    8    2   32 o   70.256   7.0130   17.322   3.1866   16.711   5.2035   17.689   4.0309   68.892   11.247   71.620   8.3806 -2.728279 14.02598 
1 1 1    8    2   33 o   51.655   9.2705   9.9986   3.2212   9.8407   4.5933   10.151   4.5185   51.218   13.253   52.093   12.967 -0.8744926 18.54106 
1 1 1    8    2   34 o   90.214   4.5021   27.712   2.7130   24.074   3.6745   32.071   4.0224   83.704   6.5367   96.724   6.1924 -13.01952 9.004181 
1 1 1    8    3    0 o  585.484   8.9758  1153.23   35.274   0.0000   0.0000  1153.23   35.274  585.484   8.9758  585.484   8.9758 -0.000000 0.000000 
1 1 1    8    3    1 o  414.216   5.9906  579.611   15.647  584.004   19.125  570.719   27.209  416.752   6.8333  411.680   9.8415 5.071869 11.98121 
1 1 1    8    3    2 o  587.149   9.0053  1160.31   35.509  1160.31   35.509   0.0000   0.0000  587.149   9.0053  ?   ?       ?      ? 
1 1 1    8    3    3 o  376.007   5.5567  472.439   13.213  466.416   16.115  484.794   23.081  372.480   6.4424  379.533   9.0557 -7.052704 11.11349 
1 1 1    8    3    4 f  213.828   3.4951  153.608   5.0177  158.673   7.1394  148.664   7.0535  217.312   4.8920  210.344   4.9932 6.967926 6.990273 
1 1 1    8    3    5 o  408.568   5.9059  563.740   15.292  568.262   18.787  554.860   26.325  411.131   6.8045  406.005   9.6549 5.126007 11.81176 
1 1 1    8    3    6 o  288.090   3.9272  278.950   7.5979  277.057   10.746  280.842   10.744  287.112   5.5733  289.068   5.5344 -1.956299 7.854317 
1 1 1    8    3    7 o  450.243   5.1840  681.936   15.674  674.566   22.156  689.320   22.178  447.804   7.3672  452.683   7.2951 -4.878662 10.36796 
1 1 1    8    3    8 o  351.467   4.5186  415.644   10.646  408.600   15.459  421.997   14.682  348.618   6.6030  354.315   6.1701 -5.696777 9.037178 
1 1 1    8    3    9 o  334.546   4.2705  376.215   9.5940  370.100   13.494  382.467   13.643  331.795   6.0557  337.296   6.0231 -5.500397 8.541080 
1 1 1    8    3   10 o  238.353   3.8595  190.907   6.1750  188.706   8.5795  193.272   8.8945  236.932   5.3920  239.774   5.5237 -2.842438 7.719091 
1 1 1    8    3   11 o  666.351   7.1486  1496.78   31.984  1462.96   45.195  1530.72   45.271  658.782   10.215  673.919   10.003 -15.13794 14.29712 
1 1 1    8    3   12 o  186.623   3.5846  117.120   4.4911  113.715   6.3543  120.518   6.3486  183.909   5.1448  189.337   4.9928 -5.428116 7.169217 
1 1 1    8    3   13 o  493.153   5.6171  819.241   18.603  827.308   26.316  811.184   26.300  495.587   7.9069  490.720   7.9806 4.867462 11.23425 
1 1 1    8    3   14 o  177.409   5.2530  106.456   6.1919  126.019   8.8475   87.677   8.6685  193.494   6.8086  161.323   8.0012 32.17122 10.50602 
1 1 1    8    3   15 o  247.323   3.8151  205.805   6.3367  206.086   8.9705  205.524   8.9523  247.492   5.3972  247.154   5.3936 0.3375702 7.630189 
1 1 1    8    3   16 o  229.479   5.1933  177.503   8.0019  174.937   11.177  180.201   11.461  227.783   7.3064  231.174   7.3824 -3.391190 10.38669 
1 1 1    8    3   17 o  137.726   6.8487   63.920   6.3345   63.920   6.3345   0.0000   0.0000  137.726   6.8487  ?   ?       ?      ? 
1 1 1    8    3   18 o   70.487   10.301   16.871   4.8764   16.871   4.8764   0.0000   0.0000   70.487   10.301  ?   ?       ?      ? 
1 1 1    8    3   19 o  112.419   5.4404   42.763   4.0848   48.732   5.8588   37.116   5.6981  120.101   7.2639  104.736   8.1011 15.36474 10.88083 
1 1 1    8    3   20 o  186.316   5.5037  116.591   6.8229  111.317   8.9733  123.819   10.505  181.436   7.3644  191.196   8.1810 -9.760330 11.00741 
1 1 1    8    3   21 o  184.176   5.1555  114.607   6.3723  108.715   8.9126  120.768   9.1143  179.317   7.4010  189.034   7.1795 -9.717178 10.31109 
1 1 1    8    3   22 o  129.854   4.5788   58.802   3.7388   51.304   6.3116   62.856   4.6407  123.126   7.6330  136.582   5.0593 -13.45662 9.157516 
1 1 1    8    3   23 o  190.896   3.8748  123.459   4.9474  113.548   7.1104  132.761   6.8883  183.388   5.7733  198.405   5.1697 -15.01640 7.749689 
1 1 1    8    3   24 f  105.967   3.9069   37.906   2.7776   38.004   3.8456   37.798   4.0161  106.124   5.3958  105.810   5.6517 0.3141632 7.813869 
1 1 1    8    3   25 o  104.795   3.9205   37.094   2.7554   36.831   3.7928   37.387   4.0096  104.419   5.4086  105.172   5.6769 -0.7526855 7.840930 
1 1 1    8    3   26 o  108.451   4.0212   39.797   2.9257   40.867   4.0824   38.667   4.1950  109.971   5.5277  106.931   5.8417 3.040039 8.042439 
1 1 1    8    3   27 o  137.654   3.9948   64.296   3.6555   62.726   5.5427   65.504   4.8630  136.083   6.0649  139.224   5.2012 -3.140182 7.989700 
1 1 1    8    3   28 f  140.603   3.8163   66.678   3.5980   62.120   4.9494   71.787   5.2398  135.513   5.4385  145.692   5.3553 -10.17912 7.632606 
1 1 1    8    3   29 f  122.165   4.0463   50.461   3.3173   48.690   4.5872   52.402   4.8029  119.926   5.6956  124.404   5.7488 -4.477669 8.092504 
1 1 1    8    3   30 o  167.753   5.6817   96.350   6.3899   92.910   9.1997   99.556   8.8819  164.750   8.3149  170.756   7.7453 -6.006226 11.36343 
1 1 1    8    3   31 o  262.029   5.1960  232.588   8.5428  229.628   10.350  238.913   15.132  260.155   5.9239  263.903   8.5381 -3.747253 10.39194 
1 1 1    8    3   32 o   55.951   6.1777   11.090   2.2342   12.244   3.0424   9.7391   3.2915   59.741   7.5831   52.162   9.7547 7.579365 12.35546 
1 1 1    8    3   33 o   90.744   6.7660   28.857   4.1145   27.666   5.9274   29.964   5.7158   88.789   9.9406   92.699   9.1814 -3.909615 13.53200 
1 1 1    8    3   34 o  114.600   4.2108   44.943   3.2391   43.959   4.4959   46.005   4.6708  113.314   5.9080  115.886   6.0016 -2.572121 8.421595 
1 1 1    8    4    0 o  162.056   4.6634   88.430   5.0658   0.0000   0.0000   88.430   5.0658  162.056   4.6634  162.056   4.6634 -0.000000 0.000000 
1 1 1    8    4    1 o  342.051   5.2375  391.258   11.330  387.025   13.826  399.915   19.771  339.332   6.0669  344.770   8.5391 -5.437927 10.47495 
1 1 1    8    4    2 o  297.876   4.6592  300.311   7.9997  302.267   9.2128  294.316   16.128  299.948   4.5735  295.803   8.1188 4.144531 9.318422 
1 1 1    8    4    3 o  194.766   4.1552  124.063   5.1051  117.980   6.1621  137.373   9.1155  187.387   4.8966  202.146   6.7146 -14.75934 8.310424 
1 1 1    8    4    4 o  409.693   4.8294  564.326   13.287  569.558   18.794  559.097   18.787  411.594   6.7993  407.792   6.8602 3.801941 9.658837 
1 1 1    8    4    5 o  221.251   3.5417  164.519   5.2617  167.506   7.4365  161.524   7.4459  223.265   4.9597  219.238   5.0572 4.026611 7.083342 
1 1 1    8    4    6 o  455.153   6.4623  705.616   18.575  673.501   31.937  722.034   22.835  447.012   10.639  463.295   7.3393 -16.28293 12.92463 
1 1 1    8    4    7 o  266.574   3.8251  238.825   6.8477  237.742   9.7059  239.897   9.6624  265.972   5.4339  267.177   5.3851 -1.204834 7.650220 
1 1 1    8    4    8 o  411.649   4.8805  569.826   13.492  571.699   19.061  567.946   19.101  412.329   6.8834  410.970   6.9208 1.359070 9.761024 
1 1 1    8    4    9 o  179.107   3.4658  107.807   4.1684  109.833   5.9218  105.818   5.8686  180.775   4.8778  177.439   4.9248 3.336426 6.931555 
1 1 1    8    4   10 o  462.262   6.5718  722.564   19.162  728.010   23.430  711.565   33.298  465.154   7.5004  459.371   10.793 5.782623 13.14366 
1 1 1    8    4   11 o  115.225   3.9913   44.024   3.0180   41.897   3.8365   47.477   4.8885  111.638   5.1171  118.811   6.1266 -7.173103 7.982520 
1 1 1    8    4   12 o  362.306   9.2023  442.672   22.391  442.672   22.391   0.0000   0.0000  362.306   9.2023  ?   ?       ?      ? 
1 1 1    8    4   13 o  211.748   5.3705  151.007   7.6341  149.846   10.926  152.115   10.671  210.943   7.7128  212.553   7.4754 -1.609573 10.74103 
1 1 1    8    4   14 f  169.442   5.5957   95.341   6.0596  142.418   9.2431   59.858   8.0246  205.679   6.6917  133.205   8.9704 72.47423 11.19139 
1 1 1    8    4   15 o  180.243   7.3100  109.537   8.8485   0.0000   0.0000  109.537   8.8485  ?   ?   180.243   7.3100      ?      ? 
1 1 1    8    4   16 o  263.382   7.7924  233.997   13.783   0.0000   0.0000  233.997   13.783  ?   ?   263.382   7.7924      ?      ? 
1 1 1    8    4   17 f  405.030   6.9289  555.218   18.845  543.885   26.499  566.815   26.805  400.834   9.8439  409.226   9.7536 -8.392578 13.85770 
1 1 1    8    4   18 o  178.796   3.5803  107.660   4.2990  107.543   6.0943  107.776   6.0653  178.698   5.0782  178.895   5.0485 -0.1964874 7.160665 
1 1 1    8    4   19 o  121.981   3.5729   50.220   2.9205   52.598   4.0662   47.686   4.1973  124.985   4.8444  118.978   5.2530 6.006966 7.145819 
1 1 1    8    4   20 o  126.369   3.4915   53.844   2.9591   50.780   4.1931   56.885   4.1767  122.771   5.0857  129.967   4.7852 -7.195923 6.983035 
1 1 1    8    4   21 o  164.528   5.0988   91.522   5.6333   90.641   7.9038   92.431   8.0312  163.727   7.1882  165.329   7.2333 -1.601517 10.19762 
1 1 1    8    4   22 o   73.477   6.0399   18.229   2.9737   16.820   4.0583   19.862   4.3699   70.423   8.5809   76.532   8.5022 -6.109138 12.07973 
1 1 1    8    4   23 o  134.276   3.6886   60.842   3.3254   62.385   4.7016   59.297   4.7039  135.989   5.1481  132.564   5.2838 3.425140 7.377110 
1 1 1    8    4   24 o  109.189   3.8920   40.118   2.8489   37.664   3.8947   42.941   4.1781  105.613   5.4912  112.766   5.5170 -7.153221 7.783982 
1 1 1    8    4   25 o  165.783   3.7384   92.831   4.1570   99.067   5.9276   86.795   5.8314  171.287   5.1530  160.280   5.4175 11.00688 7.476843 
1 1 1    8    4   26 o   39.661   6.8792   5.3577   1.9102   2.8189   2.5614   8.5391   2.8673   30.051   10.409   49.270   8.9971 -19.21972 13.75842 
1 1 1    8    4   27 o  230.474   3.9580  179.620   6.1259  177.839   8.6269  181.431   8.7004  229.320   5.6017  231.627   5.5931 -2.306656 7.915945 
1 1 1    8    4   28 o  249.295   4.0518  210.368   6.7808  202.299   9.5266  218.654   9.6537  244.424   5.8037  254.166   5.6557 -9.742264 8.103661 
1 1 1    8    4   29 o  130.376   5.4417   57.835   4.7597   55.368   6.5550   60.586   6.9224  127.450   7.6585  133.301   7.7327 -5.850883 10.88333 
1 1 1    8    4   30 o   71.530   6.2356   17.133   2.9264   23.238   4.5088   12.689   3.8468   82.383   8.1495   60.677   9.4402 21.70570 12.47123 
1 1 1    8    4   31 o  101.448   4.3165   34.795   2.9294   30.777   4.0052   39.416   4.2957   95.150   6.2679  107.747   5.9366 -12.59727 8.633040 
1 1 1    8    4   32 o   53.169   6.5823   9.9508   2.2795   9.9430   3.0411   9.9607   3.4439   53.690   8.4341   52.648   10.108 1.042461 13.16459 
1 1 1    8    4   33 o  117.412   6.0698   47.856   4.7838   49.749   6.8830   46.088   6.6534  119.664   8.5649  115.160   8.6031 4.504791 12.13959 
1 1 1    8    4   34 o   45.628   9.7294   7.9209   3.2235   8.0322   4.7235   7.8239   4.4100   45.893   14.028   45.363   13.486 0.5292053 19.45873 
1 1 1    8    5    0 o  158.819   5.0265   84.980   5.3490   0.0000   0.0000   84.980   5.3490  158.819   5.0265  158.819   5.0265 -0.000000 0.000000 
1 1 1    8    5    1 o  453.410   7.4052  692.374   22.548  684.063   31.833  700.743   31.942  450.673   10.518  456.146   10.427 -5.473236 14.81033 
1 1 1    8    5    2 o  135.956   4.3844   62.295   3.7758   62.621   4.6327   61.649   6.5163  136.512   5.0533  135.399   7.1663 1.113190 8.768760 
1 1 1    8    5    3 o  201.833   4.9391  137.003   6.6912  136.794   9.6181  137.200   9.3147  201.678   7.1013  201.988   6.8667 -0.3094635 9.878285 
1 1 1    8    5    4 o   87.697   6.0378   25.833   3.5520   24.344   4.9025   27.478   5.1535   85.042   8.5841   90.352   8.4933 -5.310135 12.07568 
1 1 1    8    5    5 o  374.262   6.5242  471.623   16.398  469.429   23.223  473.805   23.157  373.389   9.2610  375.134   9.1920 -1.744141 13.04835 
1 1 1    8    5    6 o  443.627   10.353  662.829   30.845   0.0000   0.0000  662.829   30.845  ?   ?   443.627   10.353      ?      ? 
1 1 1    8    5    7 f  427.482   7.1554  615.596   20.540  606.018   29.045  625.178   29.052  424.145   10.197  430.819   10.041 -6.673676 14.31077 
1 1 1    8    5    8 o  428.807   7.1919  619.929   20.705  601.546   29.240  638.415   29.322  422.408   10.307  435.206   10.033 -12.79788 14.38386 
1 1 1    8    5    9 o  189.454   4.4193  120.019   5.2095  122.480   9.3736  118.919   6.2664  190.802   7.3153  188.105   4.9605 2.696503 8.838534 
1 1 1    8    5   10 o  198.438   4.6973  133.371   5.6576  130.340   10.514  134.607   6.7122  196.762   7.9570  200.115   4.9945 -3.352493 9.394652 
1 1 1    8    5   11 o  370.174   4.5814  461.093   11.389  458.864   16.121  463.315   16.092  369.278   6.5004  371.070   6.4576 -1.791565 9.162761 
1 1 1    8    5   12 o  196.978   3.5718  130.457   4.7247  129.021   6.6895  131.887   6.6740  195.894   5.0849  198.061   5.0176 -2.166748 7.143662 
1 1 1    8    5   13 o  341.775   4.4035  393.015   10.107  389.448   14.253  396.624   14.334  340.213   6.2381  343.336   6.2168 -3.122131 8.806928 
1 1 1    8    5   14 o  101.151   6.0326   34.831   4.0578   39.563   5.6616   29.833   5.8189  108.320   7.7828   93.983   9.2193 14.33656 12.06511 
1 1 1    8    5   15 o  181.544   4.9459  109.979   5.9981   96.829   8.0580  126.320   8.9823  169.486   7.0794  193.601   6.9085 -24.11465 9.891723 
1 1 1    8    5   16 o   99.611   5.0485   33.202   3.3636   30.775   4.5165   36.225   5.0403   95.558   7.0379  103.664   7.2400 -8.106323 10.09698 
1 1 1    8    5   17 o  193.259   3.6098  125.754   4.6846  123.510   6.6212  128.004   6.6288  191.528   5.1477  194.990   5.0621 -3.462143 7.219656 
1 1 1    8    5   18 o   59.668   5.1041   11.997   2.0421   11.497   2.7933   12.571   2.9929   58.342   7.1293   60.995   7.3063 -2.653595 10.20830 
1 1 1    8    5   19 o   77.075   4.2906   20.041   2.2205   20.155   3.1159   19.923   3.1651   77.302   6.0021   76.848   6.1329 0.4539871 8.581179 
1 1 1    8    5   20 o  123.894   3.4907   51.707   2.9037   50.651   4.1168   52.751   4.0963  122.631   4.9988  125.157   4.8735 -2.525452 6.981315 
1 1 1    8    5   21 o   63.789   6.2374   14.541   2.2940   15.255   2.7217   12.789   4.2629   67.237   6.0276   60.340   10.922 6.897366 12.47484 
1 1 1    8    5   22 o  199.680   7.5317  134.993   10.100  134.993   10.100   0.0000   0.0000  199.680   7.5317  ?   ?       ?      ? 
1 1 1    8    5   23 o   77.000   5.9729   20.225   2.7691   19.957   5.2192   20.330   3.2668   76.441   10.167   77.558   6.2720 -1.116875 11.94571 
1 1 1    8    5   24 o   46.614   6.5610   7.6506   1.9779   7.3202   2.6972   8.0350   2.9092   45.530   9.1387   47.697   9.4165 -2.166992 13.12198 
1 1 1    8    5   25 o  118.931   4.5668   47.455   3.3265   46.792   3.9500   49.072   6.1686  117.730   4.9960  120.131   7.6460 -2.401604 9.133540 
1 1 1    8    5   26 o   41.113   6.4058   5.7356   1.7059   7.8151   2.7241   4.3940   2.1881   47.051   8.9480   35.175   9.1690 11.87552 12.81161 
1 1 1    8    5   27 o   63.497   4.9274   14.102   2.0372   16.699   2.7560   10.973   3.0248   70.242   5.8423   56.752   7.9363 13.49046 9.854858 
1 1 1    8    5   28 o   73.548   4.8500   18.380   2.3938   18.297   3.4464   18.456   3.3275   73.371   6.9943   73.724   6.7207 -0.3524323 9.699908 
1 1 1    8    5   29 o   47.618   8.6670   8.2829   2.8253   9.9106   3.8900   6.4656   4.1103   52.491   11.364   42.746   13.089 9.745377 17.33399 
1 1 1    8    5   30 o   61.544   6.6206   12.398   2.6267   10.844   3.2158   15.514   4.5530   56.189   8.5221   66.899   10.134 -10.71003 13.24112 
1 1 1    8    5   31 o   84.101   4.7867   24.201   2.6980   25.616   3.7835   22.737   3.8483   86.662   6.5008   81.540   7.0276 5.122429 9.573338 
1 1 1    8    5   32 o   76.219   4.9464   20.011   2.5025   23.658   3.5614   16.454   3.5170   83.246   6.3704   69.192   7.5689 14.05411 9.892890 
1 1 1    8    5   33 f   28.860   8.1927   1.7490   2.2412   1.8248   2.6396   1.5532   4.2425   26.894   10.356   30.826   12.698 -3.931700 16.38536 
1 1 1    8    6    0 o   96.104   8.4753   31.767   5.3722   0.0000   0.0000   31.767   5.3722   96.104   8.4753   96.104   8.4753 -0.000000 0.000000 
1 1 1    8    6    1 o  528.665   8.3523  943.151   29.631  987.979   41.984  898.663   41.826  541.239   11.551  516.091   12.068 25.14764 16.70468 
1 1 1    8    6    2 o  157.576   4.2550   84.743   4.2841   87.836   5.3506   79.221   7.1510  161.672   4.9281  153.480   6.9378 8.191559 8.509919 
1 1 1    8    6    3 o  217.966   5.1767  159.797   7.5758  164.381   10.738  155.255   10.690  221.083   7.2324  214.850   7.4086 6.233337 10.35346 
1 1 1    8    6    4 o  494.845   11.229  825.147   37.317   0.0000   0.0000  825.147   37.317  ?   ?   494.845   11.229      ?      ? 
1 1 1    8    6    5 o  743.963   11.173  1872.17   55.814  1913.91   79.000  1830.57   78.866  752.298   15.637  735.628   15.964 16.67035 22.34619 
1 1 1    8    6    6 o  329.326   6.1373  368.820   11.597  358.045   23.474  372.299   13.339  325.882   10.726  332.769   5.9686 -6.886505 12.27457 
1 1 1    8    6    7 o  167.935   3.4661   94.767   3.9049  100.828   5.5745   88.928   5.4715  173.209   4.7923  162.661   5.0088 10.54817 6.932128 
1 1 1    8    6    8 o  412.187   4.8826  571.499   13.513  558.253   19.070  584.859   19.152  407.383   6.9703  416.991   6.8391 -9.608521 9.765176 
1 1 1    8    6    9 o  184.066   3.4868  113.828   4.3085  118.475   6.1604  109.379   6.0280  187.743   4.8860  180.389   4.9759 7.354248 6.973684 
1 1 1    8    6   10 o   62.025   5.3393   12.896   2.2183   11.732   3.0319   14.238   3.2541   59.023   7.6489   65.027   7.4515 -6.004341 10.67852 
1 1 1    8    6   11 o  244.475   3.7429  200.973   6.1452  201.353   8.6907  200.594   8.6905  244.706   5.2883  244.244   5.2982 0.4620209 7.485812 
1 1 1    8    6   12 o  143.110   3.5730   68.857   3.4327   66.309   4.8303   71.458   4.8791  140.432   5.1217  145.788   4.9834 -5.355698 7.146093 
1 1 1    8    6   13 o   89.598   4.8816   27.014   2.7908   27.114   4.7607   26.961   3.4449   89.683   7.9044   89.513   5.7305 0.1699142 9.763144 
1 1 1    8    6   14 o  294.938   5.6505  293.585   11.190  295.996   15.732  291.116   15.921  296.179   7.9094  293.697   8.0718 2.481323 11.30096 
1 1 1    8    6   15 f  213.460   4.9713  153.648   7.1219  156.569   9.9555  150.585   10.192  215.556   6.8772  211.363   7.1805 4.192215 9.942597 
1 1 1    8    6   16 o  246.506   3.8297  204.470   6.3369  195.676   8.8667  213.651   9.0598  241.083   5.4765  251.928   5.3549 -10.84421 7.659397 
1 1 1    8    6   17 o  127.077   3.6135   54.398   3.0709   61.181   4.4063   47.993   4.2821  134.798   4.8675  119.357   5.3422 15.44144 7.227098 
1 1 1    8    6   18 o  219.216   3.7044  161.852   5.4531  159.541   7.6490  164.241   7.7763  217.626   5.2336  220.806   5.2440 -3.180679 7.408843 
1 1 1    8    6   19 o  161.753   3.5813   88.140   3.8901   89.632   5.5234   86.672   5.4797  163.114   5.0423  160.393   5.0872 2.721008 7.162694 
1 1 1    8    6   20 o   81.161   4.4837   22.272   2.4399   23.193   3.4048   21.299   3.4980   82.903   6.1155   79.418   6.5585 3.485191 8.967352 
1 1 1    8    6   21 o   27.579   7.0179   2.1831   1.6516   2.2706   2.2014   2.0704   2.4981   27.478   9.6423   27.679   10.200 -0.2012005 14.03579 
1 1 1    8    6   22 o  156.869   5.4360   83.763   5.7044   78.662   8.2694   88.393   7.8792  152.213   8.0896  161.526   7.2636 -9.312683 10.87204 
1 1 1    8    6   23 o  211.222   5.4796  151.162   7.7663  156.087   11.268  146.705   10.719  214.475   7.8234  207.969   7.6745 6.505264 10.95915 
1 1 1    8    6   24 o   47.247   6.2345   7.8173   1.9237   8.7616   2.6675   6.7939   2.7769   50.763   7.8247   43.731   9.7084 7.032143 12.46907 
1 1 1    8    6   25 o  157.863   3.7394   84.215   3.9618   82.405   5.6648   85.949   5.5429  156.182   5.4008  159.544   5.1732 -3.362747 7.478728 
1 1 1    8    6   26 o  179.081   3.8836  107.643   4.6502   99.828   6.2303  117.473   6.9874  171.820   5.3994  186.343   5.5836 -14.52249 7.767201 
1 1 1    8    6   27 o   49.451   6.5896   8.6252   2.1058   8.1638   2.8931   9.1451   3.0710   48.017   9.3077   50.885   9.3305 -2.867409 13.17921 
1 1 1    8    6   28 o   69.542   7.5682   15.771   3.3350   11.672   4.1613   23.131   5.5761   57.138   11.245   81.945   10.132 -24.80774 15.13649 
1 1 1    8    6   29 o   85.739   6.0956   24.518   3.4604   20.038   4.5119   30.917   5.3923   76.445   8.7885   95.032   8.4492 -18.58621 12.19125 
1 1 1    8    6   30 o  159.582   3.8710   86.314   4.1467   89.278   5.8649   83.352   5.8639  162.347   5.3792  156.817   5.5680 5.529556 7.742018 
1 1 1    8    6   31 o   60.118   5.5425   12.311   2.2263   10.828   2.9992   14.131   3.3225   56.100   7.9607   64.136   7.7140 -8.035957 11.08501 
1 1 1    8    6   32 o  112.098   4.1672   42.832   3.1363   42.608   4.3817   43.068   4.4912  111.813   5.8352  112.383   5.9508 -0.5691528 8.334325 
1 1 1    8    6   33 o   62.996   5.4291   13.863   2.2739   15.077   3.1051   12.458   3.3391   66.160   6.9886   59.831   8.3102 6.329559 10.85813 
1 1 1    8    7    0 f  376.384   9.2797  477.146   23.424   0.0000   0.0000  477.146   23.424  376.384   9.2797  376.384   9.2797 -0.000000 0.000000 
1 1 1    8    7    1 o  290.190   5.6964  283.310   11.101  285.080   15.669  281.526   15.729  291.103   8.0149  289.277   8.0967 1.825958 11.39275 
1 1 1    8    7    2 o  481.572   6.7404  781.317   20.529  782.161   25.125  779.623   35.608  482.189   7.7587  480.955   11.024 1.233521 13.48083 
1 1 1    8    7    3 o  340.761   6.2110  390.948   14.212  397.433   20.095  384.458   20.103  343.596   8.7087  337.926   8.8581 5.670013 12.42209 
1 1 1    8    7    4 o  112.463   5.3186   42.316   3.9891   40.629   5.2935   44.534   6.0684  109.894   7.1725  115.032   7.8553 -5.138405 10.63723 
1 1 1    8    7    5 f  267.339   6.0120  240.917   10.693  242.682   14.216  238.615   16.228  268.520   7.8833  266.158   9.0791 2.361572 12.02400 
1 1 1    8    7    6 o   67.298   7.9754   15.612   3.4772   12.553   4.8619   18.816   4.9750   59.871   12.496   74.725   9.9137 -14.85447 15.95087 
1 1 1    8    7    7 o  127.501   5.5585   55.043   4.7178   46.724   6.6772   63.335   6.6667  117.801   8.4402  137.202   7.2354 -19.40053 11.11701 
1 1 1    8    7    8 o   74.121   5.8944   16.646   2.5834   22.558   5.3633   14.859   2.9479   81.786   9.7648   66.456   6.6051 15.32996 11.78890 
1 1 1    8    7    9 o  145.632   3.4255   71.303   3.3500   71.631   4.7231   70.970   4.7524  145.970   4.8180  145.293   4.8705 0.6774292 6.850920 
1 1 1    8    7   10 o   89.359   4.0637   26.869   2.4373   26.389   3.4855   27.328   3.4095   88.576   5.8595   90.143   5.6321 -1.566711 8.127394 
1 1 1    8    7   11 o   31.760   7.4762   3.1221   1.8829   4.0701   2.7755   2.3138   2.5629   34.794   10.773   28.726   10.369 6.068344 14.95232 
1 1 1    8    7   12 f  161.760   4.0924   88.976   4.2627   84.689   7.0302   91.468   5.3604  158.595   6.6006  164.924   4.8398 -6.328690 8.184806 
1 1 1    8    7   13 o  238.691   5.1739  192.015   8.2910  185.329   11.596  199.007   11.859  234.436   7.3651  242.947   7.2686 -8.510208 10.34785 
1 1 1    8    7   14 o  151.500   4.7760   77.160   4.8456   75.142   6.5753   79.558   7.1686  149.353   6.5555  153.648   6.9472 -4.295197 9.551910 
1 1 1    8    7   15 o  214.026   3.6387  154.143   5.2300  154.942   7.4173  153.354   7.3755  214.577   5.1472  213.475   5.1446 1.102325 7.277393 
1 1 1    8    7   16 o  154.772   3.5646   80.546   3.7023   76.814   5.1287   84.608   5.3498  151.032   5.0565  158.512   5.0256 -7.480026 7.129123 
1 1 1    8    7   17 o   29.899   7.2021   2.7804   1.7249   2.5407   2.3180   3.0779   2.5822   28.714   9.9046   31.085   10.459 -2.371353 14.40419 
1 1 1    8    7   18 o  127.400   3.4275   54.547   2.9229   53.278   3.9560   56.074   4.3373  125.784   4.6832  129.016   5.0059 -3.231812 6.855037 
1 1 1    8    7   19 o  181.507   3.5850  111.002   4.3664  116.730   6.1996  105.364   6.1507  186.167   4.9587  176.847   5.1789 9.320236 7.170018 
1 1 1    8    7   20 o   61.989   5.0349   12.971   2.0941   13.456   3.0424   12.535   2.8867   63.083   7.1813   60.894   7.0589 2.189152 10.06972 
1 1 1    8    7   21 o   83.316   4.0668   23.527   2.2649   25.542   3.1583   21.394   3.2497   87.029   5.4039   79.603   6.0788 7.425591 8.133502 
1 1 1    8    7   22 o   90.314   4.0778   27.690   2.4466   32.632   3.4829   22.876   3.4377   98.353   5.2730   82.275   6.2217 16.07819 8.155659 
1 1 1    8    7   23 o  137.347   5.4683   64.338   5.0186   61.233   7.3644   67.030   6.8575  134.146   8.1746  140.548   7.2653 -6.401520 10.93654 
1 1 1    8    7   24 o  142.374   4.8473   69.596   4.2592   66.580   7.6398   70.956   5.1305  139.815   8.1364  144.932   5.2711 -5.116287 9.694628 
1 1 1    8    7   25 o  118.809   3.8331   47.768   3.0547   49.136   4.2580   46.319   4.3848  120.586   5.2579  117.032   5.5789 3.554016 7.666179 
1 1 1    8    7   26 o   75.056   4.6307   19.092   2.3336   18.648   3.2580   19.559   3.3440   74.163   6.5415   75.950   6.5561 -1.786980 9.261415 
1 1 1    8    7   27 o   58.224   5.5629   11.513   2.1506   9.3101   2.9408   14.046   3.1532   52.199   8.3891   64.249   7.3078 -12.04981 11.12574 
1 1 1    8    7   28 f  130.494   5.3205   58.071   4.6469   58.671   6.3361   57.371   6.8356  131.308   7.1852  129.679   7.8490 1.628983 10.64110 
1 1 1    8    7   29 o  185.693   4.7254  116.350   5.5634  114.372   6.7997  120.355   9.6760  183.719   5.5112  187.667   7.6775 -3.947495 9.450736 
1 1 1    8    7   30 o  106.148   4.0321   38.234   2.8724   37.898   4.1282   38.549   3.9993  105.673   5.8170  106.622   5.5852 -0.9488678 8.064279 
1 1 1    8    7   31 o   85.400   4.5683   24.981   2.6074   26.281   3.5800   23.512   3.8051   87.854   6.0678   82.945   6.8309 4.909004 9.136690 
1 1 1    8    7   32 o  120.306   4.0938   49.436   3.3016   50.985   4.5818   47.763   4.7616  122.336   5.5768  118.277   5.9947 4.059311 8.187619 
1 1 1    8    7   33 o   50.430   5.9209   8.9877   1.8435   8.9403   2.2648   9.0806   3.1735   50.966   6.6168   49.894   9.8206 1.072365 11.84173 
1 1 1    8    8    0 o  293.479   8.1427  290.237   16.021   0.0000   0.0000  290.237   16.021  293.479   8.1427  293.479   8.1427 -0.000000 0.000000 
1 1 1    8    8    1 o  442.405   6.2975  657.754   17.564  655.118   21.402  663.189   30.736  441.274   7.2221  443.537   10.319 -2.263245 12.59509 
1 1 1    8    8    2 o  241.270   4.4850  195.608   7.2670  195.608   7.2670   0.0000   0.0000  241.270   4.4850  ?   ?       ?      ? 
1 1 1    8    8    3 o  249.778   4.5282  215.218   6.4227  220.201   7.3793  199.649   13.044  255.997   4.2923  243.559   7.9745 12.43730 9.056312 
1 1 1    8    8    4 o  167.104   4.4441   95.601   4.5319   98.111   5.4210   89.777   8.2587  170.864   4.7243  163.343   7.5287 7.520874 8.888158 
1 1 1    8    8    5 o  265.589   5.2692  238.164   8.2072  239.000   9.5271  235.756   16.161  266.639   5.3204  264.538   9.0968 2.101349 10.53845 
1 1 1    8    8    6 o  227.722   5.3549  174.551   8.1835  183.772   11.670  165.630   11.479  233.649   7.4372  221.796   7.7065 11.85327 10.70988 
1 1 1    8    8    7 o  317.115   6.0472  338.912   12.878  341.093   18.204  336.727   18.221  318.141   8.5205  316.090   8.5834 2.050995 12.09437 
1 1 1    8    8    8 o   96.527   5.0145   31.455   3.2411   33.660   4.5356   29.153   4.6331  100.005   6.7534   93.048   7.4143 6.957123 10.02897 
1 1 1    8    8    9 o  260.923   6.0474  229.043   10.512  226.520   13.970  232.335   15.959  259.326   8.0217  262.522   9.0519 -3.196136 12.09485 
1 1 1    8    8   10 o  135.057   3.5454   61.353   3.2122   61.823   4.4494   60.842   4.6422  135.602   4.8859  134.512   5.1389 1.089676 7.090812 
1 1 1    8    8   11 o  124.130   4.0095   51.586   3.2741   53.134   5.2162   50.580   4.2058  125.633   6.1824  122.626   5.1071 3.007843 8.019035 
1 1 1    8    8   12 o  248.054   5.1141  207.538   8.5144  215.572   12.038  199.494   12.045  252.880   7.0882  243.228   7.3738 9.652374 10.22813 
1 1 1    8    8   13 o  218.706   4.9960  161.637   7.3185  171.283   10.211  151.445   10.495  225.470   6.7434  211.941   7.3735 13.52872 9.992063 
1 1 1    8    8   14 o  180.035   3.4986  109.049   4.2294  108.909   5.9291  109.193   6.0349  179.921   4.9070  180.149   4.9882 -0.2285614 6.997229 
1 1 1    8    8   15 o  256.763   3.8423  222.088   6.6205  233.641   9.4213  210.817   9.3053  263.376   5.3265  250.149   5.5391 13.22623 7.684626 
1 1 1    8    8   16 f  174.925   3.5458  103.046   4.1649  100.819   5.8710  105.303   5.9094  173.019   5.0527  176.832   4.9761 -3.812943 7.091679 
1 1 1    8    8   17 o  203.047   3.6012  138.902   4.9099  141.467   6.9388  136.329   6.9486  204.931   5.0418  201.163   5.1435 3.768570 7.202421 
1 1 1    8    8   18 o  283.592   4.1725  271.879   7.9231  282.461   10.932  260.173   11.499  289.474   5.6236  277.710   6.1655 11.76367 8.344955 
1 1 1    8    8   19 o  271.340   3.9903  248.296   7.2707  243.908   10.248  252.743   10.317  268.920   5.6745  273.761   5.6115 -4.840607 7.980587 
1 1 1    8    8   20 o  285.698   4.1020  275.370   7.8698  279.062   11.130  271.679   11.129  287.622   5.7619  283.774   5.8399 3.847809 8.203899 
1 1 1    8    8   21 o  205.457   4.5399  145.334   5.9101  151.009   7.3239  134.739   10.007  211.573   5.1545  199.342   7.4748 12.23138 9.079764 
1 1 1    8    8   22 o  131.011   3.6467   57.915   3.2084   58.404   4.5325   57.424   4.5422  131.569   5.1297  130.454   5.1846 1.115601 7.293376 
1 1 1    8    8   23 o   50.295   8.9493   9.0969   3.0093   9.1921   4.4920   9.0194   4.0534   50.495   13.125   50.094   12.169 0.4009628 17.89857 
1 1 1    8    8   24 f  129.138   5.3175   55.370   4.5243   63.199   7.2971   50.480   5.7664  136.292   7.9723  121.984   7.0390 14.30854 10.63507 
1 1 1    8    8   25 o   55.948   5.3002   10.688   1.9837   11.617   2.7826   9.7285   2.8287   58.468   7.0867   53.429   7.8834 5.039360 10.60048 
1 1 1    8    8   26 o  219.477   3.8916  162.962   5.7354  159.650   8.0846  166.319   8.1379  217.220   5.5420  221.734   5.4650 -4.514114 7.783289 
1 1 1    8    8   27 o   90.632   5.7437   27.887   3.4830   26.359   4.6870   29.772   5.2051   87.906   7.9394   93.357   8.3021 -5.451225 11.48732 
1 1 1    8    8   28 o   79.905   5.9250   21.300   3.1372   17.504   4.0992   26.668   4.8740   71.497   8.5372   88.313   8.2181 -16.81651 11.84994 
1 1 1    8    8   29 o   81.493   4.5371   22.541   2.4793   20.889   3.4306   24.348   3.5872   78.357   6.5193   84.629   6.3117 -6.272453 9.074109 
1 1 1    8    8   30 o   99.884   4.1036   33.902   2.7476   33.327   3.7596   34.561   4.0254   99.009   5.6542  100.760   5.9488 -1.751038 8.207222 
1 1 1    8    8   31 o  130.985   3.9203   58.266   3.4348   57.343   4.6387   59.387   5.1106  129.905   5.3171  132.064   5.7623 -2.159042 7.840631 
1 1 1    8    8   32 o  149.346   3.8584   75.871   3.8618   73.879   5.2671   78.186   5.6789  147.284   5.3250  151.409   5.5850 -4.125443 7.716721 
1 1 1    8    9    0 o  490.086   11.192  809.934   36.792   0.0000   0.0000  809.934   36.792  490.086   11.192  490.086   11.192 -0.000000 0.000000 
1 1 1    8    9    1 o  106.735   4.4064   39.083   2.9983   40.934   3.7473   35.788   4.9986  110.349   5.0565  103.121   7.2178 7.228043 8.812782 
1 1 1    8    9    2 o  345.645   5.1676  403.962   10.454  405.887   12.126  398.391   20.628  347.461   5.1967  343.829   8.9337 3.632935 10.33520 
1 1 1    8    9    3 f  257.805   4.4283  225.912   6.6012  228.208   7.6212  219.014   13.208  260.579   4.3550  255.031   7.7120 5.547836 8.856692 
1 1 1    8    9    4 o   81.143   5.6507   23.094   2.5525   23.877   2.9177   20.540   5.2691   84.270   5.1556   78.016   10.057 6.254044 11.30130 
1 1 1    8    9    5 o  239.956   5.2750  193.617   8.5006  193.617   8.5006   0.0000   0.0000  239.956   5.2750  ?   ?       ?      ? 
1 1 1    8    9    6 o  316.216   4.2698  336.047   9.0478  341.209   13.282  331.579   12.359  318.462   6.2104  313.970   5.8613 4.493042 8.539572 
1 1 1    8    9    7 o  326.307   5.2431  357.605   10.731  356.029   13.014  360.951   18.968  325.341   5.9564  327.273   8.6302 -1.932343 10.48613 
1 1 1    8    9    8 o  355.301   6.4697  425.730   15.437  427.588   21.868  423.885   21.796  356.074   9.1449  354.527   9.1543 1.546997 12.93949 
1 1 1    8    9    9 o   44.123   9.9011   6.4950   3.3026   5.8774   4.6881   7.1035   4.6533   42.602   14.087   45.643   13.917 -3.040878 19.80229 
1 1 1    8    9   10 o  200.657   7.4543  135.760   10.045   0.0000   0.0000  135.760   10.045  ?   ?   200.657   7.4543      ?      ? 
1 1 1    8    9   11 o  231.171   4.9696  180.140   7.7133  180.704   10.795  179.552   11.025  231.551   6.9422  230.791   7.1130 0.7600403 9.939265 
1 1 1    8    9   12 o  127.612   4.6574   54.922   3.9824   55.911   5.4801   53.815   5.7973  128.847   6.3332  126.378   6.8307 2.468979 9.314867 
1 1 1    8    9   13 o  352.061   5.4084  418.251   12.108  418.268   14.899  418.219   20.778  352.349   6.2964  351.773   8.7953 0.5762329 10.81677 
1 1 1    8    9   14 o  125.578   3.5861   53.104   3.0243   52.706   4.2696   53.505   4.2845  125.105   5.0818  126.052   5.0612 -0.9461212 7.172200 
1 1 1    8    9   15 o  349.743   4.6639  414.594   10.902  389.077   15.896  437.253   14.980  339.435   6.9733  360.051   6.1951 -20.61591 9.327715 
1 1 1    8    9   16 o  104.845   3.7190   36.776   2.6093   33.531   3.5232   40.719   3.8833   99.758   5.2589  109.932   5.2600 -10.17316 7.437978 
1 1 1    8    9   17 o  100.118   3.6230   33.923   2.4216   32.027   3.5629   35.551   3.3013   97.485   5.4421  102.751   4.7842 -5.266144 7.246028 
1 1 1    8    9   18 o  138.237   3.6149   64.354   3.3548   62.680   4.6734   66.135   4.8189  136.383   5.1024  140.090   5.1221 -3.706894 7.229838 
1 1 1    8    9   19 o   23.832   6.5154   1.2472   1.3942   1.2931   2.5196   1.2269   1.6739   25.536   10.037   22.127   8.3105 3.408665 13.03081 
1 1 1    8    9   20 o   39.932   6.7181   5.7279   1.7846   4.6503   2.6362   6.6394   2.4246   36.408   10.313   43.456   8.6126 -7.047390 13.43623 
1 1 1    8    9   21 o   27.627   6.7903   2.2183   1.6116   3.3573   2.2170   0.9420   2.3467   31.349   9.6151   23.905   9.5908 7.444305 13.58060 
1 1 1    8    9   22 o   66.397   4.5763   15.044   2.0157   17.740   2.8529   12.357   2.8483   72.433   5.8649   60.361   7.0265 12.07197 9.152509 
1 1 1    8    9   23 o   84.014   4.3383   23.950   2.4416   25.439   3.4154   22.393   3.4917   86.721   5.8644   81.306   6.3947 5.414955 8.676568 
1 1 1    8    9   24 o  132.067   5.7125   59.435   5.0599   60.746   7.3771   58.271   6.9533  133.400   8.2344  130.734   7.9198 2.665939 11.42491 
1 1 1    8    9   25 f   32.493   8.0689   2.6744   1.6584   4.5361   4.3852   2.3637   1.7915   38.252   13.591   26.733   8.7017 11.51850 16.13770 
1 1 1    8    9   26 o  123.646   4.3956   52.010   3.5536   51.030   5.6886   52.637   4.5507  122.548   6.9121  124.744   5.4321 -2.196518 8.791141 
1 1 1    8    9   27 o   64.281   7.0638   14.718   2.9082   16.743   3.9371   12.286   4.3144   69.974   8.3782   58.589   11.375 11.38566 14.12763 
1 1 1    8    9   28 o  109.713   4.0268   40.905   2.9587   44.155   4.1688   37.605   4.1997  114.162   5.4375  105.264   5.9408 8.897636 8.053534 
1 1 1    8    9   29 o   67.800   5.0879   15.724   2.2773   12.180   3.1455   19.628   3.3012   59.648   7.8525   75.953   6.4719 -16.30558 10.17578 
1 1 1    8    9   30 o   40.314   7.1561   5.8455   1.9548   7.2236   2.8284   4.5855   2.7046   44.787   9.6856   35.840   10.537 8.946857 14.31215 
1 1 1    8    9   31 o   65.999   5.2027   15.122   2.2837   16.966   3.1706   13.134   3.2922   70.353   6.7106   61.646   7.9523 8.707603 10.40536 
1 1 1    8    9   32 o   31.292   7.0404   3.3446   1.6814   4.3857   2.5075   2.4940   2.2665   34.732   10.127   27.852   9.7833 6.880302 14.08075 
1 1 1    8   10    0 o  397.944   9.7077  533.961   25.909   0.0000   0.0000  533.961   25.909  397.944   9.7077  397.944   9.7077 -0.000000 0.000000 
1 1 1    8   10    1 o  209.277   4.4559  146.769   5.7757  145.846   6.9266  148.877   10.463  208.280   4.9520  210.274   7.4094 -1.993423 8.911894 
1 1 1    8   10    2 o  150.311   4.3847   79.843   3.6213   82.959   4.1245   69.359   7.5654  157.121   3.9088  143.502   7.8502 13.61945 8.769498 
1 1 1    8   10    3 o  189.022   4.1317  117.161   4.4780  114.501   5.1083  125.990   9.3058  184.584   4.1209  193.460   7.1626 -8.876694 8.263419 
1 1 1    8   10    4 o  274.449   4.5979  254.826   7.2206  256.104   8.2847  250.788   14.727  276.036   4.4691  272.862   8.0369 3.174927 9.195849 
1 1 1    8   10    5 o  394.097   5.9202  525.469   14.620  529.295   17.768  517.448   25.726  396.580   6.6713  391.613   9.7820 4.967072 11.84037 
1 1 1    8   10    6 o   77.355   5.6366   18.666   2.5570   17.262   2.9191   23.293   5.3009   71.628   6.0685   83.083   9.5005 -11.45536 11.27321 
1 1 1    8   10    7 o  189.880   3.4274  121.251   4.3701  123.132   6.1804  119.369   6.1802  191.356   4.8093  188.405   4.8845 2.950974 6.854743 
1 1 1    8   10    8 o  233.823   3.6373  183.870   5.7104  188.866   8.1658  179.089   7.9884  236.931   5.1320  230.715   5.1558 6.215958 7.274563 
1 1 1    8   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   12 o  260.115   3.8177  227.781   6.6682  223.306   9.3622  232.388   9.4998  257.521   5.4135  262.709   5.3845 -5.188416 7.635376 
1 1 1    8   10   13 o  142.870   3.4446   68.720   3.3047   67.399   4.6507   70.067   4.6967  141.482   4.8947  144.259   4.8480 -2.777161 6.889183 
1 1 1    8   10   14 o   99.905   3.9365   33.718   2.5772   44.044   3.7657   24.622   3.5346  114.368   4.9029   85.442   6.1599 28.92570 7.872922 
1 1 1    8   10   15 o  205.317   3.6023  142.022   4.9669  142.611   7.0044  141.426   7.0442  205.748   5.0692  204.885   5.1195 0.8631439 7.204620 
1 1 1    8   10   16 o  118.491   3.5331   47.320   2.8086   49.784   3.9726   44.857   3.9712  121.586   4.8652  115.395   5.1244 6.191216 7.066100 
1 1 1    8   10   17 o   79.004   4.1125   20.710   2.1638   17.866   2.8617   24.506   3.3064   72.773   5.8554   85.235   5.7763 -12.46157 8.225050 
1 1 1    8   10   18 o  227.700   3.7095  174.728   5.6722  172.675   7.9775  176.827   8.0667  226.347   5.2481  229.053   5.2441 -2.705795 7.419078 
1 1 1    8   10   19 o  153.669   3.5302   79.646   3.6408   80.474   5.0743   78.767   5.2268  154.505   4.8904  152.833   5.0925 1.672302 7.060391 
1 1 1    8   10   20 o   30.088   6.5013   3.0918   1.4360   3.2111   2.0166   2.9690   2.0453   30.539   9.1286   29.637   9.2593 0.9016705 13.00258 
1 1 1    8   10   21 o   64.951   4.3915   14.527   1.8787   12.586   2.8240   16.069   2.5163   60.930   6.9014   68.972   5.4325 -8.042297 8.783008 
1 1 1    8   10   22 f  156.592   3.8116   82.726   3.9816   81.756   5.3180   83.965   6.0064  155.602   5.0891  157.583   5.6757 -1.981064 7.623127 
1 1 1    8   10   23 o  102.984   3.8815   35.881   2.6766   36.208   3.6574   35.504   3.9277  103.518   5.2609  102.451   5.7086 1.067566 7.763093 
1 1 1    8   10   24 o  131.913   5.6383   59.381   4.9833   57.243   7.2137   61.332   6.8922  129.562   8.2907  134.264   7.6437 -4.701889 11.27660 
1 1 1    8   10   25 o   55.434   8.9619   10.988   3.2606   13.035   4.8859   9.3437   4.3782   60.115   12.510   50.754   12.836 9.361080 17.92374 
1 1 1    8   10   26 o  145.088   5.0187   71.612   4.8765   71.890   6.6611   71.292   7.1586  145.462   6.8187  144.714   7.3659 0.7475281 10.03749 
1 1 1    8   10   27 o  126.840   5.0489   54.640   4.2875   52.989   5.8044   56.622   6.3605  124.791   6.9260  128.891   7.3481 -4.099937 10.09772 
1 1 1    8   10   28 o  111.738   4.1089   42.270   3.0790   45.551   4.4524   39.262   4.2624  115.904   5.7201  107.572   5.9002 8.331909 8.217772 
1 1 1    8   10   29 o  100.256   4.1478   34.187   2.7849   37.706   3.9974   30.868   3.8820  105.314   5.6520   95.197   6.0722 10.11688 8.295517 
1 1 1    8   10   30 o  235.076   4.0686  187.933   6.4096  171.559   8.8955  205.615   9.2437  224.355   5.9039  245.798   5.5998 -21.44347 8.137231 
1 1 1    8   10   31 o   33.985   7.4056   3.7921   1.9057   2.2576   2.4883   5.9692   2.9638   27.694   10.183   40.275   10.755 -12.58074 14.81127 
1 1 1    8   11    0 o  344.611   8.9140  400.463   20.598   0.0000   0.0000  400.463   20.598  344.611   8.9140  344.611   8.9140 -0.000000 0.000000 
1 1 1    8   11    1 o  327.612   5.2321  360.186   10.728  357.841   12.979  365.243   19.062  326.120   5.9260  329.105   8.6245 -2.985321 10.46422 
1 1 1    8   11    2 o  205.552   4.3825  147.502   5.1217  152.549   5.9061  132.198   10.285  213.037   4.1281  198.067   7.7320 14.96951 8.764963 
1 1 1    8   11    3 o  207.972   4.6628  144.359   5.1016  143.596   5.6592  147.669   11.786  206.689   4.0770  209.254   8.3871 -2.565582 9.325556 
1 1 1    8   11    4 o   85.435   5.0430   22.882   2.2573   21.942   2.4811   27.401   5.4388   80.780   4.5735   90.091   8.9894 -9.311615 10.08592 
1 1 1    8   11    5 o   62.857   6.8818   14.304   2.1113   14.702   2.3358   12.525   4.9362   66.103   5.2616   59.611   12.718 6.491940 13.76353 
1 1 1    8   11    6 o   61.218   6.4436   10.577   2.2298   9.0870   2.4807   16.848   5.0888   51.919   7.1146   70.518   10.745 -18.59924 12.88720 
1 1 1    8   11    7 f  153.180   3.7908   77.575   3.7917   84.754   6.2428   73.379   4.7729  158.664   5.8588  147.696   4.8120 10.96725 7.581595 
1 1 1    8   11    8 o  202.984   4.5344  138.686   6.1790  134.076   8.6190  143.561   8.8630  199.514   6.4327  206.454   6.3924 -6.940033 9.068705 
1 1 1    8   11    9 o   47.164   5.9658   7.5596   1.8424   8.7498   2.7512   6.5919   2.4808   50.922   8.0450   43.406   8.8113 7.516388 11.93151 
1 1 1    8   11   10 o  210.400   6.6523  149.234   9.3996  149.234   9.3996   0.0000   0.0000  210.400   6.6523  ?   ?       ?      ? 
1 1 1    8   11   11 o  212.191   6.0956  152.562   8.4619  151.808   13.576  153.042   10.821  211.564   9.5551  212.817   7.5714 -1.252274 12.19119 
1 1 1    8   11   12 o  144.166   5.4082   70.466   5.2202   65.154   7.4569   75.570   7.3102  138.777   8.0011  149.554   7.2784 -10.77766 10.81631 
1 1 1    8   11   13 o   90.594   3.7199   27.622   2.2566   27.304   3.0677   27.996   3.3310   90.038   5.0733   91.150   5.4416 -1.112228 7.439765 
1 1 1    8   11   14 o  264.368   3.8749  235.601   6.8793  235.580   9.6842  235.624   9.7740  264.360   5.4547  264.375   5.5050 -0.1513672E-01 7.749780 
1 1 1    8   11   15 o  120.897   3.5028   48.944   2.8358   45.089   3.8442   53.546   4.2003  115.705   4.9473  126.089   4.9603 -10.38400 7.005697 
1 1 1    8   11   16 o  104.147   3.6527   36.459   2.5501   33.550   3.5157   39.688   3.7044   99.768   5.2473  108.525   5.0827 -8.756393 7.305336 
1 1 1    8   11   17 f   56.293   5.4588   10.878   1.9020   6.7007   2.5580   16.042   2.8444   43.644   9.0252   68.942   6.1434 -25.29739 10.91766 
1 1 1    8   11   18 o   62.856   4.7323   13.306   1.9925   12.125   2.7225   14.667   2.9239   59.863   6.7721   65.850   6.6119 -5.986900 9.464587 
1 1 1    8   11   19 o   65.723   4.6983   14.650   2.0643   15.094   2.8149   14.134   3.0364   66.829   6.2720   64.618   6.9969 2.210358 9.396545 
1 1 1    8   11   20 o  111.614   3.7094   42.338   2.7620   45.868   3.8083   38.421   4.0117  116.597   4.8635  106.631   5.6021 9.966476 7.418716 
1 1 1    8   11   21 o   67.071   4.6255   15.225   2.0680   15.089   2.7563   15.402   3.1281   66.762   6.1475   67.379   6.9129 -0.6169968 9.250951 
1 1 1    8   11   22 o  118.403   3.7262   47.397   2.9548   43.025   4.1491   51.895   4.2088  112.830   5.4757  123.975   5.0551 -11.14451 7.452339 
1 1 1    8   11   23 o   95.965   3.9605   30.982   2.5437   29.235   3.4291   33.119   3.7932   92.986   5.4912   98.943   5.7085 -5.956337 7.920930 
1 1 1    8   11   24 o   78.800   4.4925   21.114   2.3706   22.685   3.3286   19.496   3.3770   81.819   6.0578   75.780   6.6356 6.038979 8.984921 
1 1 1    8   11   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   26 o   65.566   6.1903   14.795   2.6887   15.140   3.5492   14.331   4.1188   66.584   7.9373   64.548   9.5015 2.036186 12.38062 
1 1 1    8   11   27 f   34.028   7.2977   4.0361   1.8151   3.6217   2.5061   4.4932   2.6325   32.459   10.265   35.598   10.375 -3.139168 14.59539 
1 1 1    8   11   28 o  225.930   3.9652  173.344   6.0146  167.704   8.4166  179.230   8.5982  222.160   5.6413  229.700   5.5738 -7.539505 7.930447 
1 1 1    8   11   29 o   34.258   6.9040   4.1227   1.6673   5.0053   2.5070   3.4227   2.2327   37.224   9.8686   31.293   9.6576 5.931232 13.80790 
1 1 1    8   11   30 o   30.816   7.0638   3.2989   1.6328   3.5468   2.0021   2.8066   2.8214   31.483   9.0116   30.149   10.880 1.334341 14.12752 
1 1 1    8   11   31 o   88.352   5.5016   25.882   3.0761   30.901   5.5224   23.624   3.7040   93.878   8.7593   82.826   6.6590 11.05209 11.00314 
1 1 1    8   12    0 o  397.650   9.7458  533.874   25.991   0.0000   0.0000  533.874   25.991  397.650   9.7458  397.650   9.7458 -0.000000 0.000000 
1 1 1    8   12    1 o  273.123   4.8316  250.349   8.1879  248.681   9.8336  254.119   14.785  271.833   5.3867  274.414   8.0225 -2.580963 9.663154 
1 1 1    8   12    2 o  327.703   4.9469  357.078   9.3219  352.602   10.675  371.454   19.132  323.749   4.9097  331.658   8.5896 -7.909088 9.893736 
1 1 1    8   12    3 o  228.563   4.3976  178.648   5.6807  181.033   6.4970  170.904   11.706  232.038   4.1693  225.088   7.7442 6.950302 8.795161 
1 1 1    8   12    4 o  199.674   4.2717  135.846   4.7827  137.189   5.4469  131.327   9.9942  202.006   4.0150  197.341   7.5412 4.665024 8.543400 
1 1 1    8   12    5 o  172.427   4.3903   99.893   4.5779   99.602   5.4018  100.637   8.6243  172.088   4.6741  172.765   7.4332 -0.6776733 8.780622 
1 1 1    8   12    6 o  128.378   5.7777   55.478   4.9812   55.478   4.9812   0.0000   0.0000  128.378   5.7777  ?   ?       ?      ? 
1 1 1    8   12    7 o  144.956   5.9963   70.762   5.8372   70.762   5.8372   0.0000   0.0000  144.956   5.9963  ?   ?       ?      ? 
1 1 1    8   12    8 o  140.426   4.1012   66.428   3.8646   66.344   5.3570   66.520   5.5806  140.342   5.6838  140.511   5.9139 -0.1685944 8.202456 
1 1 1    8   12    9 o  153.361   4.2287   79.347   4.3505   83.617   6.1544   75.082   6.1508  157.505   5.8183  149.218   6.1379 8.286469 8.457320 
1 1 1    8   12   10 o  183.503   3.4644  113.400   4.2674  113.012   6.1234  113.767   5.9504  183.189   4.9773  183.817   4.8202 -0.6278992 6.928806 
1 1 1    8   12   11 o  128.079   4.5855   55.949   3.5181   56.696   4.1444   54.022   6.6560  129.770   4.7555  126.388   7.8417 3.381630 9.171002 
1 1 1    8   12   12 o  137.492   5.3222   63.682   4.9036   67.902   7.2313   60.089   6.6718  141.683   7.5999  133.301   7.4528 8.382080 10.64440 
1 1 1    8   12   13 o  201.216   5.4238  136.649   7.3204  145.947   10.620  128.234   10.104  207.733   7.6128  194.698   7.7276 13.03510 10.84761 
1 1 1    8   12   14 o  152.843   3.3322   78.975   3.4067   83.873   4.7157   73.628   4.9267  157.842   4.4487  147.843   4.9621 9.999466 6.664341 
1 1 1    8   12   15 o  103.887   3.5554   36.332   2.4794   34.930   3.4527   37.826   3.5626  101.817   5.0495  105.956   5.0067 -4.139702 7.110876 
1 1 1    8   12   16 o   17.377   5.3510  -0.2476   1.1449   0.0843   1.4245  -0.8532   1.9243   17.124   7.2271   17.630   7.8933 -0.5060749 10.70208 
1 1 1    8   12   17 o   58.799   4.7989   11.788   1.8783   12.537   2.5477   10.895   2.7801   60.899   6.2295   56.698   7.3014 4.201294 9.597716 
1 1 1    8   12   18 f  132.921   3.4675   59.584   3.0927   62.590   4.3875   56.615   4.3603  136.266   4.7944  129.576   5.0107 6.689682 6.934905 
1 1 1    8   12   19 o  160.645   3.4870   87.072   3.7617   85.954   5.2887   88.218   5.3517  159.600   4.9343  161.690   4.9285 -2.089279 6.974024 
1 1 1    8   12   20 o  112.243   3.6287   42.544   2.7342   44.142   3.8860   40.977   3.8478  114.339   5.0607  110.147   5.2017 4.192047 7.257318 
1 1 1    8   12   21 o   62.703   4.5367   13.210   1.9004   11.513   2.5703   15.256   2.8224   58.286   6.5665   67.121   6.2615 -8.835087 9.073329 
1 1 1    8   12   22 o   82.439   4.0853   22.975   2.2604   22.378   3.1299   23.626   3.2679   81.326   5.7307   83.553   5.8239 -2.227264 8.170586 
1 1 1    8   12   23 o  127.769   3.6769   55.115   3.1510   51.360   4.3781   59.150   4.5388  123.245   5.2895  132.293   5.1087 -9.047607 7.353780 
1 1 1    8   12   24 o  112.807   4.2732   42.583   3.0719   44.819   5.3110   41.459   3.7658  114.852   6.8857  110.762   5.0626 4.089737 8.546457 
1 1 1    8   12   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12   26 o   36.944   9.4887   4.1686   3.0258   3.6382   4.7147   4.5401   3.9456   36.600   13.901   37.288   12.919 -0.6879234 18.97738 
1 1 1    8   12   27 o  164.503   3.7381   91.680   4.1284   88.456   5.7902   95.013   5.8878  161.547   5.3371  167.458   5.2355 -5.910660 7.476247 
1 1 1    8   12   28 o   82.951   4.3699   23.349   2.4290   21.408   3.3270   25.564   3.5544   79.260   6.2504   86.642   6.1087 -7.381775 8.739740 
1 1 1    8   12   29 o   41.050   9.1641   5.8505   2.5907   6.5040   5.0789   5.6206   3.0120   42.863   14.666   39.237   10.992 3.625851 18.32823 
1 1 1    8   12   30 o  222.533   5.2479  171.570   7.2144  170.627   13.015  171.988   8.6680  220.785   8.7775  224.281   5.7548 -3.496155 10.49580 
1 1 1    8   13    0 o   78.049   10.046   21.524   5.0261   0.0000   0.0000   21.524   5.0261   78.049   10.046   78.049   10.046 -0.000000 0.000000 
1 1 1    8   13    1 o  166.759   4.4446   96.533   4.4607  100.458   5.3092   87.111   8.2253  172.822   4.5744  160.695   7.6218 12.12711 8.889133 
1 1 1    8   13    2 o  122.700   4.4731   51.653   2.9307   52.278   3.2809   49.184   6.5196  124.696   3.9179  120.705   8.0427 3.991119 8.946201 
1 1 1    8   13    3 o  268.777   4.8825  247.544   8.0916  253.946   9.7530  233.405   14.494  274.672   5.2873  262.882   8.2098 11.79010 9.765079 
1 1 1    8   13    4 f   96.359   4.8488   31.248   3.1377   31.248   3.1377   0.0000   0.0000   96.359   4.8488  ?   ?       ?      ? 
1 1 1    8   13    5 o  103.371   4.6552   35.961   3.2317   35.961   3.2317   0.0000   0.0000  103.371   4.6552  ?   ?       ?      ? 
1 1 1    8   13    6 o   93.605   4.9386   29.502   3.1045   29.502   3.1045   0.0000   0.0000   93.605   4.9386  ?   ?       ?      ? 
1 1 1    8   13    7 o   73.588   5.7152   18.253   2.8244   18.253   2.8244   0.0000   0.0000   73.588   5.7152  ?   ?       ?      ? 
1 1 1    8   13    8 o   95.953   3.8121   30.458   2.3213   29.363   2.8266   32.726   4.0684   93.402   4.5063   98.505   6.1500 -5.103027 7.624222 
1 1 1    8   13    9 f  120.505   3.1399   48.852   2.5394   49.473   3.6664   48.281   3.5206  121.236   4.5032  119.774   4.3768 1.461472 6.279727 
1 1 1    8   13   10 o  160.051   3.3102   86.247   3.5576   86.967   5.0781   85.553   4.9856  160.704   4.7052  159.397   4.6574 1.307419 6.620464 
1 1 1    8   13   11 o   59.856   4.0493   12.055   1.5912   11.962   2.0415   12.199   2.5397   59.588   5.1017   60.125   6.2897 -0.5370827 8.098604 
1 1 1    8   13   12 o   69.725   5.5200   14.678   2.1099   13.541   2.3386   19.653   4.8918   63.383   5.4940   76.068   9.5759 -12.68520 11.04002 
1 1 1    8   13   13 o   97.048   6.2816   32.045   4.0812   30.780   5.9380   33.177   5.6185   95.180   9.2897   98.916   8.4579 -3.735771 12.56326 
1 1 1    8   13   14 o  145.697   4.4203   59.554   3.8127  100.079   8.0945   48.000   4.3222  172.069   7.0048  119.326   5.3935 52.74225 8.840666 
1 1 1    8   13   15 o  106.924   3.5454   38.632   2.5395   40.800   3.5418   36.339   3.6431  110.036   4.7929  103.812   5.2256 6.224113 7.090729 
1 1 1    8   13   16 o  166.194   3.4479   93.163   3.8462   94.546   5.3760   91.712   5.5048  167.472   4.7800  164.917   4.9703 2.555374 6.895843 
1 1 1    8   13   17 o   45.216   5.9011   7.3505   1.7089   9.2530   2.3355   5.1583   2.5071   52.285   6.6513   38.146   9.7495 14.13868 11.80221 
1 1 1    8   13   18 o   62.715   4.0758   12.880   1.6820   9.8718   2.1878   17.227   2.6302   54.021   6.0305   71.409   5.4847 -17.38773 8.151600 
1 1 1    8   13   19 o   75.043   3.9531   19.044   1.9909   19.238   2.7747   18.838   2.8584   75.447   5.4763   74.639   5.7024 0.8079529 7.906150 
1 1 1    8   13   20 o   83.640   4.0615   23.746   2.2717   24.824   3.1197   22.530   3.3145   85.700   5.4205   81.580   6.0498 4.119934 8.122926 
1 1 1    8   13   21 o  193.152   3.6705  126.049   4.7600  126.124   6.6610  125.971   6.8048  193.223   5.1332  193.080   5.2479 0.1435852 7.340950 
1 1 1    8   13   22 o   65.888   4.8632   14.729   2.1455   13.229   2.9769   16.351   3.0951   62.375   7.1066   69.400   6.6407 -7.025398 9.726368 
1 1 1    8   13   23 o   79.414   3.8233   21.218   2.0293   22.446   3.0525   20.246   2.7166   81.442   5.5810   77.385   5.2272 4.056770 7.646647 
1 1 1    8   13   24 o   48.005   6.7921   8.1059   2.0907   7.6436   2.7321   8.7590   3.2476   46.447   9.0844   49.563   10.100 -3.115734 13.58418 
1 1 1    8   13   25 o   39.162   7.4327   5.0422   2.0199   3.2175   2.5686   7.9992   3.2699   31.204   10.431   47.121   10.591 -15.91740 14.86536 
1 1 1    8   13   26 o  131.368   5.6532   57.168   4.8854   68.984   7.9503   49.999   6.1924  141.801   8.3485  120.935   7.6246 20.86622 11.30633 
1 1 1    8   13   27 o   77.771   5.9773   18.601   2.6995   25.599   5.7700   16.640   3.0544   85.704   10.025   69.839   6.5123 15.86487 11.95461 
1 1 1    8   13   28 o   72.996   6.5886   18.251   2.8450   19.310   5.5870   17.881   3.3057   73.766   11.278   72.227   6.8152 1.538368 13.17721 
1 1 1    8   13   29 o   94.880   5.8773   35.019   3.2922   20.630   5.3205   43.947   4.1908   76.254   10.390  113.506   5.4977 -37.25161 11.75453 
1 1 1    8   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    1 o   68.014   5.5051   15.588   2.5145   15.588   2.5145   0.0000   0.0000   68.014   5.5051  ?   ?       ?      ? 
1 1 1    8   14    2 o  190.027   4.7353  121.572   6.0430  121.572   6.0430   0.0000   0.0000  190.027   4.7353  ?   ?       ?      ? 
1 1 1    8   14    3 o  159.984   4.5741   86.154   4.9144   86.154   4.9144   0.0000   0.0000  159.984   4.5741  ?   ?       ?      ? 
1 1 1    8   14    4 o  182.208   6.0224  111.951   7.3694  111.951   7.3694   0.0000   0.0000  182.208   6.0224  ?   ?       ?      ? 
1 1 1    8   14    5 o   76.040   5.8693   19.493   2.9972   19.493   2.9972   0.0000   0.0000   76.040   5.8693  ?   ?       ?      ? 
1 1 1    8   14    6 f   69.992   6.2153   16.526   2.9215   16.526   2.9215   0.0000   0.0000   69.992   6.2153  ?   ?       ?      ? 
1 1 1    8   14    7 o  140.830   4.3488   65.230   3.6227   63.432   4.1943   70.508   7.1882  137.261   4.5500  144.399   7.4125 -7.137268 8.697570 
1 1 1    8   14    8 o  254.752   4.8279  223.294   7.5215  229.441   9.0166  209.227   13.639  260.954   5.1450  248.550   8.1709 12.40378 9.655796 
1 1 1    8   14    9 o   29.127   6.0774   2.9541   1.3172   3.8141   1.7367   1.7896   2.0210   32.924   7.9457   25.331   9.1982 7.592863 12.15484 
1 1 1    8   14   10 o   94.067   3.2034   29.798   2.0202   29.670   2.9417   29.913   2.7791   93.868   4.6665   94.266   4.3900 -0.3973999 6.406884 
1 1 1    8   14   11 o  284.109   3.9315  272.213   7.5006  275.535   10.583  268.861   10.632  285.861   5.5125  282.358   5.6070 3.503235 7.862976 
1 1 1    8   14   12 o  100.591   3.3723   34.013   2.2742   36.971   3.2906   31.308   3.1465  104.775   4.6765   96.406   4.8599 8.368515 6.744558 
1 1 1    8   14   13 o  140.639   4.4354   66.542   3.7324   66.230   4.3736   67.378   7.1597  140.219   4.6446  141.060   7.5578 -0.8415833 8.870887 
1 1 1    8   14   14 o   84.158   6.9956   24.508   3.8622   18.490   5.4394   30.626   5.4847   73.428   11.031   94.888   8.6070 -21.46040 13.99128 
1 1 1    8   14   15 o  105.198   5.0300   37.767   3.1029   36.858   6.0817   38.086   3.6079  104.119   8.6977  106.276   5.0550 -2.156693 10.05995 
1 1 1    8   14   16 o  101.796   3.4639   34.967   2.3667   35.100   3.2951   34.825   3.4015  102.005   4.8100  101.587   4.9858 0.4177856 6.927819 
1 1 1    8   14   17 o  181.732   3.5359  111.531   4.3130  113.544   6.0360  109.431   6.1651  183.427   4.9000  180.037   5.0990 3.390121 7.071734 
1 1 1    8   14   18 o  149.475   3.4661   75.285   3.4765   71.640   4.8126   79.263   5.0276  145.694   4.9186  153.255   4.8849 -7.560745 6.932164 
1 1 1    8   14   19 o  128.226   3.4685   55.531   2.9865   56.619   4.2352   54.455   4.2120  129.481   4.8705  126.972   4.9395 2.509148 6.936936 
1 1 1    8   14   20 f   84.483   3.9620   24.233   2.2367   25.361   3.0610   22.941   3.2762   86.636   5.2610   82.329   5.9255 4.306305 7.924037 
1 1 1    8   14   21 f  108.847   3.6558   40.052   2.6695   42.514   3.8017   37.658   3.7493  112.164   5.0469  105.530   5.2904 6.633942 7.311616 
1 1 1    8   14   22 o  105.370   3.7663   37.461   2.6545   33.019   3.6647   42.364   3.8503   98.786   5.5240  111.954   5.1211 -13.16866 7.532632 
1 1 1    8   14   23 o  228.568   5.2185  178.263   7.9866  182.327   10.960  173.662   11.662  231.493   7.0498  225.643   7.6961 5.849991 10.43690 
1 1 1    8   14   24 o   87.943   7.4867   26.420   4.4217   0.0000   0.0000   26.420   4.4217  ?   ?    87.943   7.4867      ?      ? 
1 1 1    8   14   25 o   75.942   6.0350   18.953   2.7036   21.619   5.4393   18.078   3.1158   78.965   10.257   72.919   6.3626 6.046410 12.07010 
1 1 1    8   14   26 o   39.059   9.5685   5.1285   3.0285   4.5807   4.8753   5.4727   3.8646   38.655   14.248   39.464   12.776 -0.8096237 19.13709 
1 1 1    8   14   27 o  122.318   6.1072   51.883   4.9922   51.996   7.4350   51.790   6.7366  122.245   9.0564  122.391   8.1959 -0.1457443 12.21445 
1 1 1    8   14   28 f  107.861   5.7054   42.523   3.5982   35.678   6.7514   45.238   4.2525  100.539   9.9992  115.184   5.4974 -14.64413 11.41082 
1 1 1    8   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    1 o  128.461   5.6309   55.641   4.8578   55.641   4.8578   0.0000   0.0000  128.461   5.6309  ?   ?       ?      ? 
1 1 1    8   15    2 o  210.365   6.3018  149.367   8.9029  149.367   8.9029   0.0000   0.0000  210.365   6.3018  ?   ?       ?      ? 
1 1 1    8   15    3 o   68.645   5.5169   15.885   2.5433   15.885   2.5433   0.0000   0.0000   68.645   5.5169  ?   ?       ?      ? 
1 1 1    8   15    4 o   96.756   5.4158   31.552   3.5191   31.552   3.5191   0.0000   0.0000   96.756   5.4158  ?   ?       ?      ? 
1 1 1    8   15    5 o  249.407   4.6274  205.139   7.1302  198.038   8.4803  222.269   13.171  242.450   5.2083  256.364   7.6501 -13.91327 9.254781 
1 1 1    8   15    6 o  419.896   6.1285  587.898   16.154  571.095   19.500  624.650   28.839  411.137   7.0623  428.654   10.018 -17.51672 12.25703 
1 1 1    8   15    7 o  136.696   4.4450   64.946   3.5805   67.147   4.2021   59.111   6.8408  141.229   4.4305  132.164   7.7072 9.064560 8.889938 
1 1 1    8   15    8 o  172.785   4.4442  101.025   4.5939  101.309   5.3927  100.274   8.7709  173.442   4.6298  172.128   7.5875 1.313721 8.888482 
1 1 1    8   15    9 f  127.380   3.2201   54.639   2.7540   54.825   3.8592   54.447   3.9314  127.604   4.5033  127.156   4.6038 0.4486618 6.440101 
1 1 1    8   15   10 o   44.412   4.6554   6.6555   1.3777   6.6058   1.8343   6.7199   2.0868   44.238   6.1742   44.586   6.9692 -0.3482399 9.310717 
1 1 1    8   15   11 o  146.694   3.2697   72.564   3.2159   77.490   4.5544   67.665   4.5415  151.680   4.4710  141.708   4.7722 9.972107 6.539403 
1 1 1    8   15   12 o  227.057   3.6005  173.857   5.4892  171.725   7.6737  176.091   7.8552  225.637   5.0641  228.476   5.1194 -2.839478 7.200944 
1 1 1    8   15   13 o  104.774   3.4743   37.099   2.4385   38.935   3.3894   35.129   3.5108  107.485   4.6955  102.062   5.1221 5.423248 6.948688 
1 1 1    8   15   14 o  160.128   5.0358   86.852   5.4075   88.667   7.8947   85.248   7.4218  161.669   7.2714  158.587   6.9687 3.081711 10.07152 
1 1 1    8   15   15 o   41.535   9.3938   5.1493   3.1450   9.3201   4.7956   2.0016   4.1661   50.843   13.725   32.227   12.830 18.61525 18.78763 
1 1 1    8   15   16 o   53.788   4.8482   10.179   1.6576   11.173   2.1002   8.5379   2.6996   57.499   5.4388   50.077   8.0273 7.422176 9.696330 
1 1 1    8   15   17 o   75.463   3.9977   19.461   2.0015   21.082   2.7061   17.503   2.9738   79.018   5.0996   71.908   6.1579 7.109428 7.995334 
1 1 1    8   15   18 o  144.182   3.3668   69.952   3.2522   66.925   4.4169   73.535   4.8063  140.803   4.6710  147.562   4.8500 -6.759109 6.733566 
1 1 1    8   15   19 o   81.612   3.9273   22.579   2.1459   23.322   2.9526   21.747   3.1242   83.066   5.2928   80.159   5.8036 2.906219 7.854669 
1 1 1    8   15   20 o   54.937   4.6178   10.211   1.6835   10.040   2.2090   10.446   2.6004   54.434   6.0427   55.439   6.9843 -1.005257 9.235535 
1 1 1    8   15   21 f   53.530   7.9014   9.8169   2.3830   10.664   5.0552   9.5748   2.7020   54.046   13.861   53.014   7.5893 1.031750 15.80288 
1 1 1    8   15   22 f  161.993   7.0092   89.285   7.6253   0.0000   0.0000   89.285   7.6253  ?   ?   161.993   7.0092      ?      ? 
1 1 1    8   15   23 o   34.141   10.697   4.0399   2.7274   0.0000   0.0000   4.0399   2.7274  ?   ?    34.141   10.697      ?      ? 
1 1 1    8   15   24 o   56.485   7.9298   11.336   2.5824   11.357   5.1407   11.329   2.9866   55.435   13.849   57.535   7.7296 -2.100037 15.85960 
1 1 1    8   15   25 o   64.984   7.4966   14.629   2.7047   15.735   5.5906   14.292   3.0905   65.344   13.194   64.624   7.1209 0.7191238 14.99313 
1 1 1    8   15   26 f   79.419   6.5812   23.640   2.9745   18.642   5.6903   25.519   3.4891   72.348   11.712   86.489   6.0070 -14.14076 13.16232 
1 1 1    8   15   27 o   45.696   8.9741   6.9519   2.7799   11.250   4.8567   4.8575   3.3902   54.459   13.376   36.934   11.967 17.52483 17.94829 
1 1 1    8   16    0 o  146.452   5.7747   72.519   5.6596   0.0000   0.0000   72.519   5.6596  146.452   5.7747  146.452   5.7747 -0.000000 0.000000 
1 1 1    8   16    1 o  207.149   6.2646  144.863   8.7150  144.863   8.7150   0.0000   0.0000  207.149   6.2646  ?   ?       ?      ? 
1 1 1    8   16    2 o   42.833   8.2795   6.4255   2.2955   6.4255   2.2955   0.0000   0.0000   42.833   8.2795  ?   ?       ?      ? 
1 1 1    8   16    3 o  151.976   5.6045   77.889   5.7201   77.889   5.7201   0.0000   0.0000  151.976   5.6045  ?   ?       ?      ? 
1 1 1    8   16    4 o  132.546   4.3895   59.147   3.9073   59.147   3.9073   0.0000   0.0000  132.546   4.3895  ?   ?       ?      ? 
1 1 1    8   16    5 o   70.343   4.5980   16.662   2.1721   16.662   2.1721   0.0000   0.0000   70.343   4.5980  ?   ?       ?      ? 
1 1 1    8   16    6 o  117.583   4.5088   45.542   3.0234   44.560   3.4421   48.858   6.3247  115.042   4.4553  120.124   7.8400 -5.082169 9.017505 
1 1 1    8   16    7 o   84.020   5.0370   23.228   2.3068   22.783   2.5811   24.994   5.1422   82.245   4.6731   85.796   8.9247 -3.550591 10.07409 
1 1 1    8   16    8 o  293.548   4.9366  297.213   8.1528  302.179   9.3175  280.993   16.840  299.492   4.6325  287.604   8.7190 11.88803 9.873243 
1 1 1    8   16    9 o  104.448   4.7978   37.778   2.7781   38.472   3.1578   35.401   5.8432  106.859   4.4003  102.037   8.5271 4.822166 9.595513 
1 1 1    8   16   10 o  124.423   3.2088   52.083   2.6792   49.891   3.7058   54.483   3.8779  121.685   4.5347  127.161   4.5410 -5.476089 6.417501 
1 1 1    8   16   11 o  344.842   4.3521  401.866   10.078  398.692   14.180  405.106   14.327  343.469   6.1475  346.215   6.1620 -2.746735 8.704124 
1 1 1    8   16   12 o   87.896   3.5768   26.401   2.0822   30.565   2.8944   21.935   2.9976   95.214   4.5265   80.578   5.5394 14.63608 7.153578 
1 1 1    8   16   13 o  118.006   3.3881   46.847   2.6801   43.114   3.6907   51.012   3.8982  113.039   4.8617  122.974   4.7202 -9.934692 6.776182 
1 1 1    8   16   14 o  159.783   3.3761   86.188   3.6205   89.625   5.1181   82.746   5.1221  162.989   4.6758  156.577   4.8711 6.411957 6.752144 
1 1 1    8   16   15 o  118.341   5.7728   47.708   4.5849   45.967   6.5064   49.425   6.4618  116.160   8.3404  120.522   7.9836 -4.361877 11.54555 
1 1 1    8   16   16 o  150.259   5.4234   76.887   5.4679   77.594   7.9161   76.241   7.5616  150.879   7.8125  149.639   7.5245 1.240555 10.84679 
1 1 1    8   16   17 o  125.574   3.4235   53.190   2.8824   52.555   3.9537   53.910   4.2110  124.792   4.7177  126.356   4.9624 -1.564774 6.847054 
1 1 1    8   16   18 o  114.367   4.9816   41.749   3.2970   49.943   6.9088   39.332   3.7517  120.867   8.5115  107.867   5.1790 12.99931 9.963287 
1 1 1    8   16   19 o   49.547   7.9661   10.206   2.3024   5.2230   4.9855   11.556   2.5958   40.747   14.490   58.346   6.6247 -17.59900 15.93222 
1 1 1    8   16   20 o   60.294   7.5761   11.489   2.4538   15.219   5.5860   10.597   2.7314   64.793   13.284   55.794   7.2896 8.998314 15.15224 
1 1 1    8   16   21 o  139.156   5.0260   65.482   4.6970   0.0000   0.0000   65.482   4.6970  ?   ?   139.156   5.0260      ?      ? 
1 1 1    8   16   22 o   87.538   7.6331   26.200   4.4873   0.0000   0.0000   26.200   4.4873  ?   ?    87.538   7.6331      ?      ? 
1 1 1    8   16   23 o   34.545   8.0920   4.1839   2.3842  -0.8169   4.6804   5.9363   2.7706   28.558   12.573   40.531   10.190 -11.97327 16.18401 
1 1 1    8   16   24 o   57.974   6.8167   9.5254   1.8606   15.688   5.2170   8.6274   1.9916   65.589   12.296   50.358   5.8889 15.23050 13.63330 
1 1 1    8   16   25 o   46.567   7.8698   6.7232   1.5811   9.2679   5.2350   6.4677   1.6586   49.560   14.684   43.575   5.6677 5.985004 15.73967 
1 1 1    8   16   26 o   44.448   7.9346   7.2631   1.7854   6.4485   5.0656   7.3787   1.9079   42.467   14.642   46.429   6.1188 -3.962093 15.86913 
1 1 1    8   17    0 o   15.737   9.1736   1.0007   1.6054   0.0000   0.0000   1.0007   1.6054   15.737   9.1736   15.737   9.1736 -0.000000 0.000000 
1 1 1    8   17    1 o  175.996   4.3782  103.149   4.6251  101.391   5.4142  107.895   8.8969  173.483   4.6471  178.509   7.4214 -5.026077 8.756334 
1 1 1    8   17    2 o   97.831   4.6516   33.145   2.3815   33.639   2.6519   31.086   5.4129   99.969   3.9500   95.692   8.4229 4.277084 9.303110 
1 1 1    8   17    3 o  109.728   4.4540   38.360   2.5380   37.101   2.7875   44.458   6.1368  104.981   3.9538  114.475   7.9825 -9.493050 8.908052 
1 1 1    8   17    4 o   95.614   4.6923   31.113   2.2300   31.205   2.4414   30.649   5.4781   96.285   3.7756   94.944   8.5915 1.340591 9.384542 
1 1 1    8   17    5 o   87.034   4.4479   20.662   1.9429   18.585   2.0908   33.796   5.2583   74.282   4.1912   99.785   7.8467 -25.50307 8.895862 
1 1 1    8   17    6 o  175.157   4.3100  101.245   4.4904   98.562   5.2170  108.915   8.8209  171.028   4.5422  179.286   7.3261 -8.258652 8.619933 
1 1 1    8   17    7 o  181.257   4.3479  107.723   4.6569  104.278   5.3838  117.962   9.2807  175.924   4.5569  186.591   7.4062 -10.66673 8.695828 
1 1 1    8   17    8 o  276.059   5.3494  257.188   9.9174  257.188   9.9174   0.0000   0.0000  276.059   5.3494  ?   ?       ?      ? 
1 1 1    8   17    9 o   99.753   5.1008   33.585   3.4171   33.585   3.4171   0.0000   0.0000   99.753   5.1008  ?   ?       ?      ? 
1 1 1    8   17   10 o  236.370   6.4523  189.195   10.242  189.195   10.242   0.0000   0.0000  236.370   6.4523  ?   ?       ?      ? 
1 1 1    8   17   11 o  122.697   3.8743   50.747   3.1854   49.103   4.3369   52.671   4.6938  120.562   5.3565  124.831   5.5990 -4.268623 7.748563 
1 1 1    8   17   12 o   31.813   9.0225   1.7790   2.4365   2.6442   5.4935   1.5671   2.7186   36.779   14.703   26.848   10.462 9.930925 18.04509 
1 1 1    8   17   13 o   65.610   4.5738   14.432   1.8820   14.167   2.2753   15.005   3.3490   64.767   5.2310   66.452   7.5043 -1.685150 9.147588 
1 1 1    8   17   14 o   92.358   4.6515   26.881   2.6367   34.138   5.0791   24.204   3.0849  100.124   7.5536   84.592   5.4303 15.53212 9.302995 
1 1 1    8   17   15 o   68.903   6.7814   13.971   2.5521   20.528   6.0396   12.546   2.8158   77.007   11.679   60.798   6.8964 16.20842 13.56279 
1 1 1    8   17   16 o  233.682   5.7253  186.380   8.9824  182.837   12.766  189.854   12.641  231.428   8.2139  235.936   7.9780 -4.508148 11.45061 
1 1 1    8   17   17 o   37.673   9.4977   4.0458   3.0470   6.1819   4.7123   2.5110   3.9943   42.617   14.124   32.730   12.701 9.886578 18.99539 
1 1 1    8   17   18 f   49.026   7.8440   9.5322   2.0583   6.3209   4.9174   10.214   2.2664   43.161   14.433   54.891   6.1481 -11.72975 15.68791 
1 1 1    8   17   19 o  116.057   4.8099   44.504   3.1811   48.255   6.6704   43.400   3.6191  118.770   8.3628  113.345   4.7546 5.424950 9.619862 
1 1 1    8   17   20 o   82.084   5.7830   22.855   3.1879   0.0000   0.0000   22.855   3.1879  ?   ?    82.084   5.7830      ?      ? 
1 1 1    8   17   21 f   91.997   4.9908   28.629   3.0835   0.0000   0.0000   28.629   3.0835  ?   ?    91.997   4.9908      ?      ? 
1 1 1    8   17   22 o  160.052   4.9229   86.831   5.2914   0.0000   0.0000   86.831   5.2914  ?   ?   160.052   4.9229      ?      ? 
1 1 1    8   17   23 o   73.628   6.2121   19.227   1.9564   18.131   5.6347   19.377   2.0862   71.546   11.727   75.710   4.1030 -4.164543 12.42429 
1 1 1    8   17   24 o  102.775   5.1039   35.402   2.7273   37.810   6.4325   34.875   3.0113  104.096   9.2014  101.455   4.4197 2.641541 10.20784 
1 1 1    8   17   25 o   24.759   6.7506   1.5468   1.4271   1.2865   2.9219   1.6284   1.6355   26.337   10.654   23.182   8.2931 3.155422 13.50119 
1 1 1    8   18    0 o  139.019   4.5215   65.218   4.2112   0.0000   0.0000   65.218   4.2112  139.019   4.5215  139.019   4.5215 -0.000000 0.000000 
1 1 1    8   18    1 o   54.744   6.8775   10.681   1.9189   10.840   2.1333   10.008   4.3910   56.659   5.6066   52.830   12.560 3.829346 13.75495 
1 1 1    8   18    2 o   84.972   4.9190   23.217   2.0822   22.638   2.2660   26.363   5.2787   81.981   4.1158   87.964   8.9358 -5.983231 9.838094 
1 1 1    8   18    3 o  224.925   4.4744  173.187   5.5758  174.786   6.3209  167.578   11.838  227.781   4.1321  222.069   7.9378 5.711929 8.948880 
1 1 1    8   18    4 o  104.209   5.0128   36.847   3.3032   36.890   4.0439   36.761   5.7263  104.474   5.7637  103.943   8.2032 0.5300064 10.02558 
1 1 1    8   18    5 o  127.171   4.7492   54.814   3.7903   54.842   4.6063   54.756   6.6702  127.426   5.3827  126.916   7.8259 0.5100327 9.498305 
1 1 1    8   18    6 o  182.973   4.7440  115.299   5.4751  119.141   6.7445  107.874   9.3759  187.819   5.3471  178.126   7.8378 9.692276 9.488015 
1 1 1    8   18    7 o   94.835   4.8404   30.499   3.0062   30.518   3.8489   30.470   4.8141   94.974   6.0344   94.696   7.5699 0.2776566 9.680747 
1 1 1    8   18    8 o  187.627   4.1435  112.477   4.2178  108.185   4.6919  130.549   9.6280  179.202   3.8987  196.051   7.3126 -16.84909 8.286950 
1 1 1    8   18    9 o  117.560   5.0134   47.972   3.6956   50.104   4.5429   43.800   6.3547  121.751   5.5560  113.368   8.3466 8.383087 10.02675 
1 1 1    8   18   10 o  147.018   5.4323   73.487   5.3602   76.749   7.6076   70.272   7.5537  150.292   7.5373  143.745   7.8248 6.547577 10.86456 
1 1 1    8   18   11 o  134.001   5.3341   61.186   4.7807   62.034   6.5019   60.188   7.0534  135.100   7.1663  132.902   7.9028 2.198563 10.66813 
1 1 1    8   18   12 o   82.301   6.2120   22.599   2.6274   24.064   6.2931   22.290   2.8915   83.401   11.236   81.202   5.3023 2.199120 12.42392 
1 1 1    8   18   13 o  128.480   6.0138   56.441   5.1226   55.707   7.8682   56.980   6.7488  127.581   9.1832  129.379   7.7673 -1.797768 12.02759 
1 1 1    8   18   14 f  127.517   5.1647   54.964   4.4229   0.0000   0.0000   54.964   4.4229  ?   ?   127.517   5.1647      ?      ? 
1 1 1    8   18   15 o   27.641   7.3121   2.6922   1.3783   0.0000   0.0000   2.6922   1.3783  ?   ?    27.641   7.3121      ?      ? 
1 1 1    8   18   16 o  179.470   4.6535  108.747   5.6087   0.0000   0.0000  108.747   5.6087  ?   ?   179.470   4.6535      ?      ? 
1 1 1    8   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   18   18 o  121.604   6.7642   50.310   5.5240   0.0000   0.0000   50.310   5.5240  ?   ?   121.604   6.7642      ?      ? 
1 1 1    8   18   19 o  136.875   4.6493   63.331   4.2737   0.0000   0.0000   63.331   4.2737  ?   ?   136.875   4.6493      ?      ? 
1 1 1    8   18   20 o  142.712   4.7845   68.929   4.5855   0.0000   0.0000   68.929   4.5855  ?   ?   142.712   4.7845      ?      ? 
1 1 1    8   18   21 o   51.340   6.4423   8.9892   2.2212   0.0000   0.0000   8.9892   2.2212  ?   ?    51.340   6.4423      ?      ? 
1 1 1    8   18   22 o   76.690   4.8506   20.294   2.2879   19.771   4.1426   20.523   2.7443   75.662   8.1528   77.719   5.2580 -2.057526 9.701283 
1 1 1    8   18   23 f  134.222   4.8370   61.170   3.4115   62.984   7.8683   60.750   3.7859  134.512   8.7103  133.933   4.2091 0.5785217 9.673937 
1 1 1    8   18   24 o   82.554   5.6291   21.900   2.3104   26.543   5.9234   21.067   2.5092   86.400   10.209   78.708   4.7470 7.692375 11.25829 
1 1 1    8   19    0 o   24.021   7.2038   2.4024   1.0125   0.0000   0.0000   2.4024   1.0125   24.021   7.2038   24.021   7.2038 -0.000000 0.000000 
1 1 1    8   19    1 o   80.405   2.7764   21.646   1.4556   21.231   1.8409   22.338   2.3777   79.414   3.4517   81.396   4.3498 -1.981491 5.552899 
1 1 1    8   19    2 o   86.107   2.9502   24.648   1.6867   22.863   2.1964   27.212   2.6334   82.376   3.9702   89.838   4.3648 -7.462196 5.900329 
1 1 1    8   19    3 o   55.828   4.6596   9.3980   1.6028   13.668   3.1173   7.8633   1.8688   63.436   7.3173   48.219   5.7709 15.21681 9.319183 
1 1 1    8   19    4 o   83.511   3.9955   23.383   2.1097   24.152   3.6906   23.010   2.5712   84.431   6.5089   82.591   4.6357 1.839088 7.990943 
1 1 1    8   19    5 o   89.038   3.9527   26.362   2.2772   28.379   3.8254   25.255   2.8341   91.565   6.2209   86.511   4.8780 5.053734 7.905386 
1 1 1    8   19    6 o  345.121   5.6626  404.701   12.345  403.363   15.085  407.414   21.484  345.044   6.5098  345.197   9.2674 -0.1536865 11.32528 
1 1 1    8   19    7 o  153.446   3.5306   79.756   3.6009   77.778   5.4620   81.276   4.7891  151.691   5.3616  155.201   4.5948 -3.509277 7.061120 
1 1 1    8   19    8 f   96.087   3.8769   30.521   2.4263   34.099   4.0369   28.497   3.0357  100.327   5.9915   91.848   4.9215 8.478622 7.753712 
1 1 1    8   19    9 o   29.103   6.6208   2.9874   1.4518   0.9810   2.9651   3.6201   1.6650   26.228   10.687   31.979   7.8181 -5.751444 13.24168 
1 1 1    8   19   10 o  314.520   4.3403  335.075   9.1562  333.886   13.272  336.155   12.648  313.918   6.2953  315.122   5.9767 -1.203949 8.680575 
1 1 1    8   19   11 o   35.485   8.5738   3.6875   1.7391   3.7602   5.5178   3.6794   1.8325   38.738   14.957   32.232   8.3856 6.505371 17.14762 
1 1 1    8   19   12 o  121.880   4.9864   47.586   2.7643   54.602   7.8334   46.589   2.9543  126.176   9.2445  117.584   3.7413 8.591499 9.972832 
1 1 1    8   19   13 o  122.037   4.9967   47.288   2.8092   55.409   7.8802   46.105   3.0067  127.111   9.2313  116.963   3.8278 10.14735 9.993422 
1 1 1    8   19   14 o  246.304   4.6939  198.634   6.2636  218.709   14.142  193.735   6.9862  252.984   8.3237  239.624   4.3413 13.36002 9.387753 
1 1 1    8   19   15 o  127.491   5.0281   52.052   3.0373   60.084   8.2083   50.778   3.2694  132.268   9.2406  122.714   3.9672 9.554207 10.05624 
1 1 1    8   19   16 f  103.025   5.5097   34.653   2.6306   38.569   7.2287   34.055   2.8242  105.599   10.193  100.452   4.1865 5.146210 11.01946 
1 1 1    8   19   17 o  144.046   5.8420   71.277   5.6369   69.250   8.1967   73.097   7.7645  141.974   8.5968  146.117   7.9126 -4.142975 11.68392 
1 1 1    8   19   18 o  133.962   5.8756   61.294   5.2719   67.642   7.7474   55.819   7.1945  140.424   8.2153  127.501   8.4023 12.92298 11.75111 
1 1 1    8   19   19 o  126.675   4.6230   54.327   3.9328   0.0000   0.0000   54.327   3.9328  ?   ?   126.675   4.6230      ?      ? 
1 1 1    8   19   20 o   66.003   5.7347   14.824   2.5419   0.0000   0.0000   14.824   2.5419  ?   ?    66.003   5.7347      ?      ? 
1 1 1    8   19   21 o   40.624   8.0417   5.5911   1.7510   6.1720   4.8239   5.5030   1.8791   41.852   14.294   39.396   7.3736 2.455814 16.08346 
1 1 1    8   19   22 o   26.939   7.3094   2.0994   1.6669  -3.3610   4.8357   2.8358   1.7758   25.516   11.831   28.362   8.5862 -2.846098 14.61874 
1 1 1    8   20    0 o  179.568   3.5463  108.566   4.2728   0.0000   0.0000  108.566   4.2728  179.568   3.5463  179.568   3.5463 -0.000000 0.000000 
1 1 1    8   20    1 o   79.015   5.3912   21.774   2.2168   20.436   5.0660   22.091   2.4654   77.122   9.7813   80.908   4.5374 -3.786209 10.78246 
1 1 1    8   20    2 o   94.958   5.1269   32.340   2.6446   27.767   5.5769   33.666   3.0039   90.025   9.2245   99.891   4.4778 -9.866096 10.25382 
1 1 1    8   20    3 o   36.797   6.4692   5.0067   1.5408   3.5889   2.8950   5.5671   1.8200   33.088   11.074   40.506   6.6906 -7.417934 12.93834 
1 1 1    8   20    4 o  180.846   3.5574  110.985   4.2944  104.511   6.3154  116.553   5.8569  175.850   5.3477  185.842   4.6928 -9.992630 7.114772 
1 1 1    8   20    5 o  146.988   3.5950   72.847   3.4990   73.726   5.4355   72.226   4.5723  147.674   5.4808  146.302   4.6536 1.371841 7.189918 
1 1 1    8   20    6 o  113.140   5.0774   43.562   3.6126   43.679   4.4018   43.322   6.3231  113.611   5.7692  112.669   8.3567 0.9420090 10.15472 
1 1 1    8   20    7 o   61.550   7.4265   14.485   2.7707   17.879   3.5619   9.2847   4.4088   72.495   7.3161   50.605   12.926 21.88988 14.85309 
1 1 1    8   20    8 o  211.433   3.7764  151.772   5.3391  142.751   7.7676  159.851   7.3508  205.371   5.6319  217.496   5.0326 -12.12529 7.552811 
1 1 1    8   20    9 o   65.941   4.8683   14.111   2.0213   16.681   3.6648   12.987   2.4232   69.952   7.8010   61.929   5.8264 8.023167 9.736655 
1 1 1    8   20   10 o   68.641   4.9996   15.998   2.1150   16.070   3.8506   15.967   2.5309   68.583   8.3602   68.699   5.4857 -0.1164093 9.999274 
1 1 1    8   20   11 o  101.905   4.2132   36.189   2.7577   31.346   4.4387   39.233   3.5193   96.042   6.8819  107.769   4.8626 -11.72746 8.426466 
1 1 1    8   20   12 o  216.299   4.8983  157.176   6.3936  163.468   12.164  154.775   7.5155  218.675   8.2830  213.924   5.2312 4.750595 9.796627 
1 1 1    8   20   13 o  195.292   4.5745  124.652   4.5296  137.154   11.142  122.177   4.9578  200.226   8.2864  190.357   3.8781 9.868393 9.148987 
1 1 1    8   20   14 o  204.669   4.6345  141.187   4.9787  144.655   11.512  140.389   5.5218  205.374   8.3465  203.965   4.0312 1.408981 9.269013 
1 1 1    8   20   15 o  134.519   4.9260   59.727   3.2027   64.514   8.3141   58.892   3.4705  136.913   9.0422  132.126   3.9112 4.786972 9.851901 
1 1 1    8   20   16 o   54.000   8.2897   10.669   1.8586   9.8542   5.9612   10.757   1.9561   51.651   15.753   56.350   5.1691 -4.698360 16.57934 
1 1 1    8   20   17 o   39.517   9.3706   4.7769   2.3145   6.1773   5.9732   4.5295   2.5106   43.493   15.810   35.541   10.063 7.952126 18.74117 
1 1 1    8   20   18 o   92.735   7.4859   29.524   4.6621   0.0000   0.0000   29.524   4.6621  ?   ?    92.735   7.4859      ?      ? 
1 1 1    8   20   19 o  101.100   6.9620   35.073   4.7270   0.0000   0.0000   35.073   4.7270  ?   ?   101.100   6.9620      ?      ? 
1 1 1    8   20   20 o   39.718   8.1329   5.0653   1.7307   6.5788   4.8276   4.8421   1.8539   42.659   14.301   36.777   7.7507 5.881977 16.26586 
1 1 1    8   20   21 o   37.407   8.0795   4.1287   1.6338   6.7095   4.6295   3.7616   1.7461   42.557   13.995   32.258   8.0781 10.29905 16.15893 
1 1 1    8   21    0 o   92.522   4.5215   29.023   2.7942   0.0000   0.0000   29.023   2.7942   92.522   4.5215   92.522   4.5215 -0.000000 0.000000 
1 1 1    8   21    1 o   38.113   7.4088   4.7571   1.4026   4.7784   4.3787   4.7547   1.4806   38.759   13.599   37.468   5.8844 1.291054 14.81752 
1 1 1    8   21    2 o  124.174   4.4136   49.963   3.1607   56.871   6.5886   47.898   3.6022  129.214   7.5926  119.133   4.5024 10.08175 8.827164 
1 1 1    8   21    3 o  106.840   3.7211   38.542   2.5690   38.788   4.2633   38.402   3.2191  107.008   5.9325  106.673   4.4936 0.3344345 7.442242 
1 1 1    8   21    4 o   88.127   4.0525   25.894   2.3369   28.024   3.8182   24.617   2.9549   90.913   6.2538   85.340   5.1559 5.573189 8.105080 
1 1 1    8   21    5 o  232.039   3.8032  182.002   5.9012  183.186   8.7726  181.024   7.9753  232.652   5.6147  231.425   5.1315 1.227844 7.606422 
1 1 1    8   21    6 o   68.720   6.7661   16.228   3.0146   16.242   3.8021   16.204   4.9470   68.965   8.2093   68.475   10.758 0.4903030 13.53223 
1 1 1    8   21    7 o  119.761   5.2324   48.183   3.9571   46.956   4.8079   50.758   6.9668  117.698   6.0827  121.824   8.5155 -4.126129 10.46481 
1 1 1    8   21    8 o   70.265   4.9401   17.906   2.1431   13.507   3.5600   20.407   2.6838   62.841   8.4355   77.688   5.1441 -14.84684 9.880247 
1 1 1    8   21    9 o  142.545   3.6505   68.092   3.4619   73.138   5.3417   64.438   4.5457  147.007   5.4106  138.083   4.9019 8.923813 7.300911 
1 1 1    8   21   10 o  164.661   3.7085   91.215   4.0508   95.048   6.2914   88.502   5.2942  167.511   5.5926  161.810   4.8720 5.701828 7.417079 
1 1 1    8   21   11 o   74.555   4.8973   19.512   2.2909   17.229   3.8927   20.721   2.8335   70.906   8.1749   78.205   5.3950 -7.299339 9.794641 
1 1 1    8   21   12 o   95.047   5.8925   29.697   3.0226   33.225   6.8710   28.850   3.3657   97.824   10.459   92.270   5.4316 5.554245 11.78503 
1 1 1    8   21   13 o   93.778   5.8816   26.510   2.8845   36.337   7.1442   24.596   3.1529  102.363   10.392   85.194   5.5108 17.16943 11.76315 
1 1 1    8   21   14 o   69.854   6.5414   14.423   1.8193   20.342   6.2567   13.876   1.9015   75.663   12.313   64.045   4.4209 11.61829 13.08280 
1 1 1    8   21   15 o  160.543   4.7445   85.758   3.7628   91.417   9.4746   84.699   4.1000  162.708   8.6708  158.378   3.8547 4.330933 9.489022 
1 1 1    8   21   16 o  178.538   4.8868  111.723   4.4455  105.113   10.426  113.191   4.9147  174.081   8.9180  182.995   3.9991 -8.914063 9.773643 
1 1 1    8   21   17 o  102.835   5.9992   36.092   4.1431   0.0000   0.0000   36.092   4.1431  ?   ?   102.835   5.9992      ?      ? 
1 1 1    8   21   18 o   54.595   5.9680   10.187   2.1882   0.0000   0.0000   10.187   2.1882  ?   ?    54.595   5.9680      ?      ? 
1 1 1    8   21   19 o  118.141   5.2154   48.264   3.6367   48.398   7.0788   48.216   4.2388  117.400   8.9785  118.883   5.3093 -1.482765 10.43077 
1 1 1    8   22    0 o   20.754   13.293   0.3287   4.1766   0.0000   0.0000   0.3287   4.1766   20.754   13.293   20.754   13.293 -0.000000 0.000000 
1 1 1    8   22    1 o   52.391   7.3624   10.003   1.3332   9.1485   5.0160   10.067   1.3829   50.130   14.235   54.652   3.7678 -4.521477 14.72474 
1 1 1    8   22    2 o   46.958   7.4951   8.5607   1.7516   6.2016   4.6014   8.9605   1.8942   42.467   13.952   51.449   5.4821 -8.982727 14.99014 
1 1 1    8   22    3 o  108.081   3.7320   38.991   2.6238   41.625   4.3428   37.478   3.2927  110.826   5.8350  105.336   4.6546 5.489708 7.464034 
1 1 1    8   22    4 o  123.749   3.7161   51.175   3.0167   54.736   4.8829   48.976   3.8365  127.102   5.7205  120.397   4.7449 6.704971 7.432216 
1 1 1    8   22    5 o  139.512   3.6421   66.567   3.3518   61.553   5.1372   70.284   4.4228  134.775   5.6758  144.248   4.5656 -9.472977 7.284155 
1 1 1    8   22    6 o   69.749   7.3892   17.308   2.9483   17.552   3.4525   16.650   5.6662   71.747   7.1653   67.750   12.925 3.997116 14.77830 
1 1 1    8   22    7 o   48.369   8.8303   6.9249   2.7081   4.6395   3.1557   13.310   5.2747   36.520   11.516   60.219   13.390 -23.69938 17.66053 
1 1 1    8   22    8 o   63.258   4.9726   13.320   2.0346   14.833   3.4417   12.507   2.5226   65.845   7.7831   60.671   6.1912 5.174316 9.945249 
1 1 1    8   22    9 o  159.065   3.7453   85.476   3.9485   86.834   6.1183   84.507   5.1690  160.044   5.6924  158.087   4.8687 1.957031 7.490539 
1 1 1    8   22   10 o   69.914   4.9913   16.770   2.1624   16.455   3.8734   16.913   2.6064   69.210   8.3335   70.619   5.4958 -1.408577 9.982552 
1 1 1    8   22   11 o   54.625   5.9252   9.3648   2.0148   12.885   3.8164   8.0045   2.3723   60.925   9.3273   48.325   7.3097 12.60004 11.85033 
1 1 1    8   22   12 o  199.772   3.8431  135.830   5.1259  132.225   7.6143  138.818   6.9318  197.211   5.7492  202.334   5.1013 -5.122375 7.686161 
1 1 1    8   22   13 o  152.320   5.0152   78.391   4.4440   81.685   8.9434   77.311   5.1210  153.674   8.6658  150.966   5.0511 2.707962 10.03041 
1 1 1    8   22   14 f  161.981   5.0387   89.604   4.8402   91.089   9.3992   89.068   5.6464  162.057   8.6363  161.905   5.1930 0.1521301 10.07740 
1 1 1    8   22   15 o  136.736   4.9301   59.716   3.1789   70.876   8.6746   57.984   3.4166  142.532   9.0625  130.940   3.8854 11.59164 9.860247 
1 1 1    8   22   16 o   52.089   5.3765   9.2481   1.8808   0.0000   0.0000   9.2481   1.8808  ?   ?    52.089   5.3765      ?      ? 
1 1 1    8   22   17 o   56.228   7.7343   10.982   2.9205   0.0000   0.0000   10.982   2.9205  ?   ?    56.228   7.7343      ?      ? 
1 1 1    8   23    0 o   27.621   16.415   3.0590   5.3156   0.0000   0.0000   3.0590   5.3156   27.621   16.415   27.621   16.415 -0.000000 0.000000 
1 1 1    8   23    1 o  107.360   5.9698   39.548   4.2957   42.684   6.1118   36.485   6.0390  111.646   8.1514  103.075   8.7240 8.570488 11.93961 
1 1 1    8   23    2 o  141.651   4.5658   65.290   3.7551   74.154   7.7426   62.564   4.2939  147.254   7.8294  136.049   4.6997 11.20551 9.131574 
1 1 1    8   23    3 o   25.527   6.5699   1.9101   1.2662   1.0519   2.9583   2.1025   1.4010   26.252   10.684   24.802   7.6495 1.450054 13.13978 
1 1 1    8   23    4 o   20.991   6.3992  -0.1432   1.4002   0.6872   2.9144  -0.3923   1.5965   25.248   10.473   16.735   7.3564 8.512421 12.79849 
1 1 1    8   23    5 o   26.691   6.8245   2.1258   1.4487   1.5142   2.9262   2.3244   1.6674   27.167   10.772   26.215   8.3819 0.9521217 13.64906 
1 1 1    8   23    6 o  173.570   3.6732  102.483   4.2517   99.799   6.3541  104.660   5.7211  171.391   5.5205  175.750   4.8472 -4.359009 7.346496 
1 1 1    8   23    7 o  111.996   5.4252   43.449   3.7348   44.033   4.4814   42.122   6.7576  113.757   5.8661  110.235   9.1281 3.521835 10.85048 
1 1 1    8   23    8 o   62.664   4.8858   12.450   1.9721   17.202   3.4364   10.117   2.4081   70.883   7.2189   54.446   6.5858 16.43661 9.771657 
1 1 1    8   23    9 o   61.165   5.3210   12.609   2.0463   13.510   3.6444   12.194   2.4729   62.512   8.6810   59.819   6.1556 2.693798 10.64198 
1 1 1    8   23   10 o   77.409   4.5719   20.114   2.2920   21.832   3.8460   19.168   2.8541   79.770   7.1792   75.047   5.6630 4.723053 9.143887 
1 1 1    8   23   11 o  135.322   3.8948   62.805   3.4728   59.675   5.3858   65.032   4.5436  132.220   6.0654  138.423   4.8876 -6.202911 7.789585 
1 1 1    8   23   12 o   49.490   7.2136   8.6643   2.1223   9.0660   4.0828   8.5156   2.4843   49.275   12.360   49.706   7.4423 -0.4312325 14.42727 
1 1 1    8   23   13 f  139.264   3.8736   65.794   3.5754   68.170   5.5634   64.122   4.6667  141.240   5.8652  137.288   5.0615 3.952499 7.747278 
1 1 1    8   23   14 o   47.047   9.2638   6.3538   2.2882   12.240   6.2176   5.4316   2.4609   55.584   15.871   38.509   9.5601 17.07493 18.52755 
1 1 1    8   24    0 o   27.067   15.325   3.4871   4.2931   0.0000   0.0000   3.4871   4.2931   27.067   15.325   27.067   15.325 -0.000000 0.000000 
1 1 1    8   24    1 f   28.134   8.7062  -0.5026   3.1344  -2.4201   5.0359   0.7101   4.0047   27.467   12.488   28.801   12.134 -1.333906 17.41242 
1 1 1    8   24    2 o   92.080   5.4257   25.522   2.5575   35.187   6.5160   23.761   2.7807  100.459   9.6583   83.701   4.9468 16.75781 10.85144 
1 1 1    8   24    3 o   64.438   7.1070   16.550   2.1746   12.067   4.9910   17.600   2.4160   56.852   13.307   72.024   4.9950 -15.17223 14.21405 
1 1 1    8   24    4 o  162.484   3.6702   89.018   3.9659   94.205   6.1158   85.254   5.2098  166.436   5.4715  158.533   4.8934 7.903854 7.340495 
1 1 1    8   24    5 o   36.202   7.0392   4.8593   1.5197   3.7585   3.6123   5.0960   1.6752   34.376   12.322   38.028   6.8095 -3.652260 14.07841 
1 1 1    8   24    6 o   77.248   4.5163   20.572   2.2540   19.777   3.6929   21.043   2.8456   75.848   7.2499   78.649   5.3875 -2.801102 9.032525 
1 1 1    8   24    7 o  123.190   5.2657   50.299   4.0456   47.172   4.8258   57.693   7.4209  117.501   6.1156  128.880   8.5739 -11.37901 10.53149 
1 1 1    8   24    8 o   98.945   4.1351   32.684   2.6849   36.816   4.3782   30.193   3.3991  103.721   6.2855   94.168   5.3748 9.553085 8.270158 
1 1 1    8   24    9 o  159.134   3.7466   85.901   3.9660   88.777   6.0818   83.774   5.2312  161.302   5.6144  156.965   4.9626 4.337524 7.493234 
1 1 1    8   24   10 o   37.750   6.9668   4.9162   1.6861   6.1905   3.0329   4.3461   2.0285   40.896   10.860   34.603   8.7295 6.293098 13.93359 
1 1 1    8   24   11 o  118.979   3.9301   47.301   3.0790   53.797   4.9729   43.263   3.9210  125.319   5.9088  112.638   5.1834 12.68092 7.860154 
1 1 1    8   25    0 o   62.019   13.563   15.105   4.9468   0.0000   0.0000   15.105   4.9468   62.019   13.563   62.019   13.563 -0.000000 0.000000 
1 1 1    8   25    1 o   60.449   9.5211   13.676   3.9268   19.248   5.7170   8.7000   5.4029   73.118   11.643   47.780   15.068 25.33827 19.04224 
1 1 1    8   25    2 o   42.775   9.7916   6.3073   3.2133   9.2306   5.1031   4.3868   4.1363   49.040   14.490   36.509   13.174 12.53196 19.58326 
1 1 1    8   25    3 o   73.682   6.4949   18.285   2.2316   20.207   6.0284   17.980   2.4022   74.669   12.022   72.694   4.9206 1.974693 12.98990 
1 1 1    8   25    4 o   43.043   6.4202   6.9330   1.6931   5.7940   3.0562   7.4373   2.0338   39.573   11.067   46.513   6.5108 -6.940052 12.84031 
1 1 1    8   25    5 o  153.755   3.6974   80.435   3.7741   81.892   5.8137   79.373   4.9617  154.786   5.5928  152.725   4.8376 2.060608 7.394719 
1 1 1    8   25    6 o   91.072   4.1947   28.479   2.4739   28.177   4.0623   28.656   3.1190   90.442   6.6881   91.702   5.0646 -1.260124 8.389333 
1 1 1    9    0    1 f  486.419   7.8051  797.248   25.464  781.973   35.986  812.567   36.036  481.730   11.137  491.108   10.938 -0.000000 0.000000 
1 1 1    9    0    2 o  865.544   18.053  2530.97  104.832   0.0000   0.0000  2530.97  104.832  865.544   18.053  865.544   18.053 -0.000000 0.000000 
1 1 1    9    0    3 o   21.394   9.2843   0.6590   2.7202   2.7839   3.7989  -1.5768   3.8968   25.277   14.374   17.511   11.755 -0.000000 0.000000 
1 1 1    9    0    4 o  648.194   13.946  1416.64   60.646   0.0000   0.0000  1416.64   60.646  648.194   13.946  648.194   13.946 -0.000000 0.000000 
1 1 1    9    0    5 o  100.492   5.7944   34.616   3.8473   32.887   5.4030   36.394   5.4796   97.854   8.3622  103.130   8.0234 -0.000000 0.000000 
1 1 1    9    0    6 o  572.821   8.9119  1106.69   34.245  1119.39   48.471  1094.04   48.388  576.119   12.541  569.523   12.665 -0.000000 0.000000 
1 1 1    9    0    7 o  624.040   9.5796  1313.86   40.104  1319.89   56.738  1307.85   56.693  625.478   13.522  622.603   13.573 -0.000000 0.000000 
1 1 1    9    0    8 o  609.962   9.4071  1255.22   38.490  1273.91   54.447  1236.56   54.419  614.526   13.207  605.398   13.400 -0.000000 0.000000 
1 1 1    9    0    9 o  648.310   9.9238  1419.60   43.158  1401.19   61.025  1438.03   61.045  644.074   14.124  652.545   13.944 -0.000000 0.000000 
1 1 1    9    0   10 f   34.478   10.655   4.1524   2.4223   9.6515   4.9712   2.4402   2.7739   46.112   17.226   22.843   12.547 -0.000000 0.000000 
1 1 1    9    0   11 o  326.504   6.1067  359.366   13.368  359.591   19.013  359.145   18.800  326.599   8.6823  326.410   8.5898 -0.000000 0.000000 
1 1 1    9    0   12 o  167.385   5.0459   94.724   5.6475   95.108   7.9192   94.327   8.0562  167.744   7.0582  167.025   7.2128 -0.000000 0.000000 
1 1 1    9    0   13 o  255.352   5.5215  220.181   9.4399  210.218   13.386  230.038   13.314  249.553   8.0058  261.151   7.6062 -0.000000 0.000000 
1 1 1    9    0   14 o  541.624   8.6288  992.210   31.350  995.243   44.366  989.186   44.306  542.455   12.193  540.793   12.214 -0.000000 0.000000 
1 1 1    9    0   15 o   33.690   11.307   5.6220   2.8985   5.6675   4.3845   5.5867   3.8631   33.720   16.438   33.661   15.531 -0.000000 0.000000 
1 1 1    9    0   16 o  156.337   7.1303   82.778   7.4508   0.0000   0.0000   82.778   7.4508  156.337   7.1303  156.337   7.1303 -0.000000 0.000000 
1 1 1    9    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   19 o   23.468   9.7427   1.7116   2.6223   3.7489   4.0820   0.2801   3.4218   27.975   15.273   18.962   12.100 -0.000000 0.000000 
1 1 1    9    0   20 o  298.363   5.9839  301.037   11.967  308.413   17.039  293.856   16.810  301.990   8.4161  294.737   8.5088 -0.000000 0.000000 
1 1 1    9    0   21 o  191.756   5.2417  124.512   6.7225  123.685   9.6729  125.284   9.3494  191.106   7.5638  192.407   7.2590 -0.000000 0.000000 
1 1 1    9    0   22 o  145.922   5.1933   72.427   5.0464   66.110   7.0867   78.925   7.1876  139.345   7.6250  152.498   7.0526 -0.000000 0.000000 
1 1 1    9    0   23 o   69.631   6.5563   17.254   2.9084   17.583   4.0432   16.901   4.1867   70.493   8.9310   68.769   9.6011 -0.000000 0.000000 
1 1 1    9    0   24 o   82.186   6.5815   23.745   3.5021   23.524   5.1163   23.940   4.8040   81.659   9.6889   82.712   8.9101 -0.000000 0.000000 
1 1 1    9    0   25 o   26.065   10.291   3.1804   2.6792   3.1139   4.0385   3.2326   3.5807   26.170   14.845   25.959   14.256 -0.000000 0.000000 
1 1 1    9    0   26 o  155.185   5.4750   82.102   5.6585   80.970   8.2724   83.098   7.7572  154.084   8.0444  156.286   7.4291 -0.000000 0.000000 
1 1 1    9    0   27 o   19.763   8.8948   0.4221   2.6026  -0.3661   3.9781   1.0119   3.4413   19.219   12.554   20.307   12.605 -0.000000 0.000000 
1 1 1    9    0   28 o   59.601   8.7959   13.456   3.0828   14.365   4.6886   12.764   4.0917   61.239   12.961   57.963   11.895 -0.000000 0.000000 
1 1 1    9    0   29 o   38.640   11.330   7.0355   2.8703   8.1765   4.6181   6.3172   3.6640   41.140   16.907   36.139   15.089 -0.000000 0.000000 
1 1 1    9    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1    0 o  213.532   5.2245  153.443   7.4819   0.0000   0.0000  153.443   7.4819  213.532   5.2245  213.532   5.2245 -0.000000 0.000000 
1 1 1    9    1    1 o  136.519   3.5080   62.606   3.2152   63.438   4.6184   61.824   4.4787  137.398   5.0052  135.641   4.9167 1.757034 7.016085 
1 1 1    9    1    2 o  513.730   8.1316  889.625   28.054  894.011   39.627  885.219   39.721  515.007   11.458  512.454   11.542 2.552917 16.26312 
1 1 1    9    1    3 o  498.137   7.9259  849.880   23.108  864.753   26.897  807.964   45.156  507.033   7.8992  489.240   13.743 17.79318 15.85181 
1 1 1    9    1    4 o  132.435   3.6331   58.920   3.2223   53.143   4.4940   65.033   4.6226  125.753   5.3214  139.118   4.9478 -13.36517 7.266257 
1 1 1    9    1    5 o  223.056   3.6456  167.243   5.4602  164.551   7.7464  169.902   7.6975  221.269   5.2130  224.843   5.0977 -3.573792 7.291228 
1 1 1    9    1    6 o  271.206   4.0724  247.220   7.4160  251.000   10.608  243.605   10.372  273.232   5.7809  269.179   5.7375 4.052429 8.144844 
1 1 1    9    1    7 o  532.114   7.2615  952.767   24.471  949.505   29.960  959.304   42.418  531.083   8.4001  533.144   11.847 -2.060974 14.52292 
1 1 1    9    1    8 o  297.050   4.0874  296.663   8.1531  302.570   11.561  290.818   11.500  299.994   5.7383  294.105   5.8224 5.889038 8.174811 
1 1 1    9    1    9 f  198.420   3.7576  131.990   4.9999  140.231   7.3080  124.738   6.8555  204.225   5.3284  192.615   5.2998 11.61026 7.515266 
1 1 1    9    1   10 f  574.302   7.8220  1119.29   28.372  1129.00   34.751  1099.88   49.131  578.671   8.9423  569.933   12.836 8.738281 15.64392 
1 1 1    9    1   11 o  194.068   3.6498  126.633   4.7568  126.101   6.7407  127.160   6.7135  193.662   5.1829  194.475   5.1403 -0.8138580 7.299692 
1 1 1    9    1   12 o  401.050   4.8758  541.469   13.131  549.996   18.598  532.992   18.543  404.205   6.8512  397.895   6.9393 6.310242 9.751554 
1 1 1    9    1   13 o  359.868   5.5687  435.829   12.708  439.529   21.979  433.971   15.576  360.760   9.0719  358.977   6.4608 1.782318 11.13741 
1 1 1    9    1   14 o  289.962   4.0980  283.071   7.9777  292.029   11.316  274.218   11.249  294.534   5.7207  285.392   5.8693 9.142029 8.196043 
1 1 1    9    1   15 o   63.566   5.3999   13.673   2.2967   14.773   3.2149   12.526   3.2823   66.201   7.2313   60.931   8.0214 5.269470 10.79971 
1 1 1    9    1   16 o   38.121   9.0466   4.6722   2.7346   5.0905   3.6863   4.1602   4.0779   39.032   12.461   37.210   13.118 1.821846 18.09320 
1 1 1    9    1   17 o  183.567   7.1406  113.823   8.8028  113.823   8.8028   0.0000   0.0000  183.567   7.1406  ?   ?       ?      ? 
1 1 1    9    1   18 o   36.553   9.0401   4.0198   2.7900   2.5713   4.0956   5.2739   3.8110   33.468   12.896   39.639   12.672 -6.171272 18.08027 
1 1 1    9    1   19 o  131.985   4.7544   59.471   3.9053   57.071   6.9109   60.598   4.7336  129.863   7.9242  134.107   5.2559 -4.243835 9.508860 
1 1 1    9    1   20 o   28.329   6.9169   2.2626   1.5376   3.3317   2.6500   1.7201   1.8879   32.010   10.591   24.647   8.8993 7.363567 13.83379 
1 1 1    9    1   21 o  274.094   4.0938  253.415   7.5351  257.262   10.696  249.625   10.617  276.164   5.7670  272.024   5.8118 4.139709 8.187509 
1 1 1    9    1   22 o  100.652   3.9991   34.206   2.6995   34.164   3.7212   34.252   3.9222  100.601   5.5079  100.702   5.7995 -0.1009903 7.998238 
1 1 1    9    1   23 o   96.290   3.5773   31.432   2.3016   34.214   3.2062   28.475   3.3059  100.734   4.7394   91.847   5.3597 8.887360 7.154620 
1 1 1    9    1   24 o  230.037   5.2384  177.276   7.2469  174.281   8.4964  185.271   13.883  227.087   5.5712  232.988   8.8726 -5.901108 10.47673 
1 1 1    9    1   25 o   54.908   8.5721   10.583   3.0613   12.972   4.7071   8.8321   4.0299   60.252   12.054   49.565   12.191 10.68688 17.14413 
1 1 1    9    1   26 o  190.870   5.4570  124.122   6.9888  120.879   10.006  127.210   9.7654  188.368   7.9100  193.372   7.5198 -5.003311 10.91399 
1 1 1    9    1   27 o   59.555   8.3508   12.687   3.2559   11.138   4.7946   14.013   4.4353   55.362   13.100   63.748   10.360 -8.385899 16.70161 
1 1 1    9    1   28 f  204.116   6.2412  143.078   8.4546  145.548   11.195  139.798   12.899  206.497   8.0724  201.736   9.5209 4.760803 12.48242 
1 1 1    9    1   29 o   91.523   6.1924   30.620   3.4231   23.969   5.9803   33.861   4.1747   83.166   10.707   99.880   6.2238 -16.71375 12.38482 
1 1 1    9    1   30 o  114.046   5.3908   43.476   4.0459   39.983   5.1488   49.115   6.5419  108.319   7.0779  119.773   8.1330 -11.45407 10.78157 
1 1 1    9    1   31 o  101.908   9.3106   36.020   6.3720   36.020   6.3720   0.0000   0.0000  101.908   9.3106  ?   ?       ?      ? 
1 1 1    9    1   32 o   69.645   7.3092   18.652   2.9762   13.589   5.0594   21.331   3.6804   60.435   12.861   78.855   6.9498 -18.41984 14.61846 
1 1 1    9    1   33 f  137.564   4.0234   64.673   3.7162   66.198   5.2551   63.147   5.2559  139.215   5.6209  135.912   5.7583 3.302551 8.046880 
1 1 1    9    2    0 o  701.831   14.910  1661.45   70.204   0.0000   0.0000  1661.45   70.204  701.831   14.910  701.831   14.910 -0.000000 0.000000 
1 1 1    9    2    1 o  174.433   3.4341  102.052   4.0190  108.217   5.8188   96.428   5.5575  179.462   4.8280  169.404   4.8850 10.05806 6.868240 
1 1 1    9    2    2 o  248.296   5.2844  207.513   8.8041  213.684   12.327  201.087   12.579  252.077   7.2814  244.515   7.6603 7.562469 10.56880 
1 1 1    9    2    3 f  236.740   4.4831  186.171   6.7364  181.743   8.2249  195.194   11.741  232.556   5.2663  240.923   7.2566 -8.367752 8.966162 
1 1 1    9    2    4 f  130.314   3.5357   57.050   3.0922   57.498   4.4638   56.637   4.2874  130.803   5.0815  129.824   4.9176 0.9791107 7.071388 
1 1 1    9    2    5 o  201.615   3.6276  136.658   4.9098  135.171   7.0211  138.080   6.8685  200.538   5.2133  202.691   5.0459 -2.152191 7.255285 
1 1 1    9    2    6 o  123.895   3.7506   51.670   3.1154   48.456   4.4216   54.838   4.3902  120.060   5.4839  127.731   5.1179 -7.671432 7.501112 
1 1 1    9    2    7 o  201.628   3.6329  136.615   4.9185  138.085   7.0289  135.204   6.8851  202.690   5.1637  200.566   5.1116 2.123947 7.265841 
1 1 1    9    2    8 o   56.662   6.2079   11.052   2.2873   9.6314   3.2817   12.395   3.1897   52.642   9.6378   60.682   7.8271 -8.040146 12.41576 
1 1 1    9    2    9 o  175.870   3.5898  103.998   4.2387  107.200   6.0082  100.824   5.9807  178.568   5.0102  173.171   5.1426 5.397034 7.179695 
1 1 1    9    2   10 o  382.658   5.7054  490.669   13.870  501.446   23.980  485.251   17.002  385.598   9.2602  379.718   6.6674 5.880066 11.41078 
1 1 1    9    2   11 o  273.255   3.9630  251.106   7.2725  251.613   10.305  250.603   10.265  273.529   5.6096  272.981   5.5994 0.5486755 7.925993 
1 1 1    9    2   12 o  130.136   3.7393   56.960   3.2662   59.484   4.6421   54.485   4.5964  132.995   5.1974  127.277   5.3774 5.718246 7.478640 
1 1 1    9    2   13 o   94.783   3.9339   29.664   2.4802   35.435   3.8175   25.449   3.2626  102.610   5.5398   86.957   5.5868 15.65307 7.867775 
1 1 1    9    2   14 o  236.371   3.8143  188.021   6.0548  186.736   8.5449  189.317   8.5809  235.560   5.4015  237.183   5.3871 -1.623215 7.628700 
1 1 1    9    2   15 o  362.123   6.4968  443.133   15.800  442.885   22.296  443.382   22.392  362.026   9.1704  362.220   9.2053 -0.1941833 12.99359 
1 1 1    9    2   16 o  123.456   5.1594   51.299   4.2710   48.269   5.8532   54.750   6.2462  119.570   7.2892  127.342   7.3039 -7.772705 10.31887 
1 1 1    9    2   17 f   86.377   4.2868   25.167   2.4789   22.612   3.4650   27.846   3.5479   81.870   6.3021   90.885   5.8129 -9.014786 8.573553 
1 1 1    9    2   18 o   60.919   8.1441   13.058   3.1958   13.097   4.7642   13.027   4.3090   60.886   12.078   60.951   10.928 -0.6590271E-01 16.28819 
1 1 1    9    2   19 o  151.497   5.2587   77.547   5.3487   79.610   7.6717   75.596   7.4612  153.456   7.4442  149.538   7.4295 3.917435 10.51732 
1 1 1    9    2   20 o   74.166   6.5676   18.733   3.2575   18.150   4.7867   19.236   4.4458   73.044   9.7579   75.288   8.7929 -2.244019 13.13511 
1 1 1    9    2   21 o   30.460   8.5851   1.6571   2.6545   0.6306   4.0616   2.4226   3.5073   29.417   12.296   31.502   11.984 -2.084906 17.17024 
1 1 1    9    2   22 f   88.089   6.0627   26.377   3.5797   28.660   5.1325   24.214   4.9952   91.832   8.3222   84.347   8.8185 7.484489 12.12539 
1 1 1    9    2   23 o   90.904   5.1826   26.707   2.9979   32.178   5.3343   24.181   3.6245   97.276   8.1654   84.532   6.3847 12.74393 10.36524 
1 1 1    9    2   24 o  194.286   3.7896  127.517   4.9446  128.463   7.0065  126.579   6.9789  195.006   5.3501  193.567   5.3686 1.438965 7.579286 
1 1 1    9    2   25 o  201.874   3.8371  137.668   5.2008  133.503   7.2981  141.967   7.4133  198.763   5.4674  204.986   5.3851 -6.223358 7.674116 
1 1 1    9    2   26 o   49.172   6.4496   8.4378   2.0779   9.5185   2.9496   7.3732   2.9276   52.828   8.3141   45.517   9.8622 7.310898 12.89910 
1 1 1    9    2   27 o  112.106   4.1014   42.537   3.0871   43.720   4.4187   41.410   4.3148  113.629   5.7904  110.584   5.8100 3.045723 8.202711 
1 1 1    9    2   28 o  218.023   4.0222  160.969   5.8878  158.498   8.3741  163.384   8.2800  216.345   5.7637  219.702   5.6118 -3.356934 8.044384 
1 1 1    9    2   29 o   99.247   6.4455   33.905   4.2887   34.909   5.9544   32.822   6.1823  100.857   8.7911   97.637   9.4285 3.219803 12.89109 
1 1 1    9    2   30 o   72.328   7.6355   18.098   3.6990   16.421   5.0620   20.021   5.4184   68.708   10.970   75.949   10.623 -7.240707 15.27105 
1 1 1    9    2   31 f   95.787   6.0672   31.056   3.8425   35.103   6.1130   28.412   4.9406  100.705   9.0388   90.869   8.0961 9.835663 12.13449 
1 1 1    9    2   32 o  100.911   6.5060   35.497   4.4076   35.967   6.3298   35.054   6.1411  101.526   9.2837  100.296   9.1173 1.229767 13.01201 
1 1 1    9    2   33 o   55.931   5.8955   10.929   2.2094   11.321   3.0629   10.504   3.1902   57.062   7.9928   54.800   8.6685 2.262318 11.79099 
1 1 1    9    3    0 o  281.047   5.5322  265.652   10.433   0.0000   0.0000  265.652   10.433  281.047   5.5322  281.047   5.5322 -0.000000 0.000000 
1 1 1    9    3    1 o  348.943   5.3887  408.453   11.875  406.369   14.490  412.718   20.724  347.688   6.2055  350.197   8.8117 -2.509491 10.77744 
1 1 1    9    3    2 o  265.360   4.7572  238.263   7.9325  241.080   9.6751  232.487   13.856  267.832   5.3790  262.887   7.8480 4.944489 9.514462 
1 1 1    9    3    3 f  169.214   4.3847   96.934   4.6433   98.135   5.6433   94.419   8.1697  170.886   4.9174  167.541   7.2609 3.345032 8.769374 
1 1 1    9    3    4 o   76.074   4.7404   19.492   2.3835   24.293   3.4627   15.169   3.2857   85.000   6.0660   67.148   7.2863 17.85197 9.480870 
1 1 1    9    3    5 o  154.483   3.5298   80.211   3.6621   80.201   5.1827   80.221   5.1752  154.473   4.9959  154.492   4.9880 -0.1884460E-01 7.059683 
1 1 1    9    3    6 o   84.028   4.3972   23.747   2.4800   23.902   3.4562   23.582   3.5606   84.313   6.1040   83.742   6.3312 0.5716400 8.794492 
1 1 1    9    3    7 o  125.335   3.7347   52.843   3.1376   48.855   4.4170   56.906   4.4579  120.553   5.4557  130.117   5.1016 -9.563713 7.469339 
1 1 1    9    3    8 o  316.185   4.2107  336.230   8.9411  335.516   12.647  336.945   12.642  315.849   5.9626  316.522   5.9472 -0.6732178 8.421481 
1 1 1    9    3    9 o  363.279   4.5463  444.067   11.091  445.717   15.698  442.422   15.674  363.954   6.4224  362.604   6.4364 1.349640 9.092547 
1 1 1    9    3   10 o  157.653   3.6218   83.565   3.8346   84.240   5.4369   82.896   5.4090  158.288   5.1146  157.019   5.1295 1.268524 7.243649 
1 1 1    9    3   11 o  229.134   3.7370  176.517   5.7464  167.612   8.0635  185.706   8.1914  223.257   5.3781  235.010   5.1901 -11.75363 7.474029 
1 1 1    9    3   12 o  423.243   6.2220  605.875   16.636  608.817   20.361  599.964   28.857  425.139   7.1314  421.348   10.198 3.791229 12.44403 
1 1 1    9    3   13 o  165.795   4.5031   94.481   4.6835   98.189   5.7474   87.152   8.0800  170.835   5.0096  160.755   7.4844 10.08046 9.006223 
1 1 1    9    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   16 o  189.051   7.4953  120.755   9.5161  120.755   9.5161   0.0000   0.0000  189.051   7.4953  ?   ?       ?      ? 
1 1 1    9    3   17 o  117.948   4.9516   47.508   3.5888   45.657   6.4987   48.320   4.3047  116.138   8.3323  119.759   5.3523 -3.620987 9.903203 
1 1 1    9    3   18 o  148.070   4.6797   73.412   4.2801   75.632   7.8169   72.462   5.1150  149.496   7.7860  146.645   5.1938 2.850128 9.359341 
1 1 1    9    3   19 o   56.155   6.8558   10.205   2.3479   12.789   4.3484   9.1412   2.7895   60.338   11.141   51.972   7.9923 8.365963 13.71162 
1 1 1    9    3   20 o   48.916   7.2811   8.7777   2.2188   9.6948   2.7110   6.9172   3.8613   53.527   7.5417   44.305   12.457 9.222023 14.56224 
1 1 1    9    3   21 f  187.955   3.7502  119.266   4.7272  124.956   6.6358  113.403   6.7359  192.537   5.1320  183.373   5.4698 9.164230 7.500387 
1 1 1    9    3   22 o  142.313   3.7013   68.328   3.5313   73.724   5.0382   63.118   4.9510  147.856   5.0739  136.771   5.3902 11.08553 7.402645 
1 1 1    9    3   23 o   94.428   4.1445   30.036   2.6180   26.523   3.5962   33.999   3.8188   88.553   6.0471  100.303   5.6692 -11.75056 8.288920 
1 1 1    9    3   24 o   83.292   4.4051   23.481   2.4626   22.383   3.4482   24.624   3.5182   81.295   6.3159   85.288   6.1425 -3.992661 8.810243 
1 1 1    9    3   25 o   51.375   6.1715   9.1571   2.0816   9.5992   2.9262   8.7042   2.9618   53.064   8.2112   49.685   9.2156 3.378754 12.34304 
1 1 1    9    3   26 o   41.381   7.2629   6.1197   2.0118   5.6792   2.8613   6.5504   2.8292   39.911   10.525   42.851   10.012 -2.940006 14.52587 
1 1 1    9    3   27 o   70.218   5.0986   16.528   2.3781   20.409   3.5878   13.486   3.1759   77.503   6.8931   62.932   7.5146 14.57043 10.19728 
1 1 1    9    3   28 o   68.682   5.2652   15.915   2.4166   17.718   3.6424   14.497   3.2298   72.114   7.5209   65.250   7.3705 6.864159 10.53031 
1 1 1    9    3   29 o   56.158   8.8155   11.485   3.2436   10.140   4.5683   12.853   4.6061   52.645   12.999   59.670   11.911 -7.024868 17.63101 
1 1 1    9    3   30 o  109.288   5.7823   44.154   3.8099   50.021   4.6844   32.690   6.5485  121.427   5.7443   97.149   10.037 24.27786 11.56460 
1 1 1    9    3   31 o   67.270   5.5015   15.452   2.4729   14.672   3.3053   16.443   3.7272   65.403   7.5252   69.137   8.0274 -3.733925 11.00307 
1 1 1    9    3   32 o  122.968   5.5835   53.643   4.4320   46.249   7.0184   58.548   5.7159  115.174   9.0739  130.762   6.5089 -15.58881 11.16698 
1 1 1    9    3   33 o  123.531   5.7983   58.908   4.2389   38.049   7.0989   70.467   5.2845  103.419   10.221  143.643   5.4780 -40.22427 11.59657 
1 1 1    9    4    0 o  277.941   6.0819  259.938   11.340   0.0000   0.0000  259.938   11.340  277.941   6.0819  277.941   6.0819 -0.000000 0.000000 
1 1 1    9    4    1 o  423.966   6.1205  604.052   16.389  601.901   20.009  608.438   28.569  423.010   7.0436  424.921   10.012 -1.911377 12.24103 
1 1 1    9    4    2 o  273.441   4.8675  254.179   8.3578  259.254   10.210  243.870   14.552  277.710   5.4743  269.172   8.0500 8.538391 9.735010 
1 1 1    9    4    3 o  156.424   4.5234   84.670   4.3619   88.681   5.2880   76.133   7.7158  162.439   4.8474  150.409   7.6386 12.02928 9.046858 
1 1 1    9    4    4 o  374.496   5.6928  474.042   13.429  477.812   16.399  466.370   23.395  376.926   6.4786  372.067   9.3628 4.858887 11.38566 
1 1 1    9    4    5 o  234.389   3.6854  184.670   5.8001  180.563   8.1946  188.793   8.2106  231.775   5.2647  237.003   5.1586 -5.228378 7.370729 
1 1 1    9    4    6 o  142.158   4.3133   68.013   3.9102   68.145   4.8278   67.762   6.6670  142.389   5.0487  141.927   6.9948 0.4621429 8.626504 
1 1 1    9    4    7 o  172.745   4.4729   99.121   4.8302   97.016   5.8168  103.796   8.6690  169.881   5.0985  175.610   7.3506 -5.728668 8.945781 
1 1 1    9    4    8 f  344.721   8.9644  400.615   20.753  400.615   20.753   0.0000   0.0000  344.721   8.9644  ?   ?       ?      ? 
1 1 1    9    4    9 o  278.704   5.7155  261.836   10.691  252.080   15.164  271.477   15.074  273.520   8.2553  283.889   7.9068 -10.36850 11.43100 
1 1 1    9    4   10 o  112.888   5.8926   43.008   4.4585   40.130   6.3328   45.836   6.2780  109.123   8.6414  116.653   8.0137 -7.530006 11.78530 
1 1 1    9    4   11 o  149.151   4.6930   76.069   4.2890   71.955   7.7757   77.869   5.1420  146.128   7.9234  152.175   5.0315 -6.046509 9.385994 
1 1 1    9    4   12 o  105.317   4.4104   37.591   3.0588   36.059   4.7697   38.661   3.9866  103.452   6.8653  107.183   5.5384 -3.730698 8.820750 
1 1 1    9    4   13 o  284.629   5.6379  273.407   10.774  279.913   15.231  266.891   15.243  288.036   7.8741  281.222   8.0711 6.813202 11.27577 
1 1 1    9    4   14 f  170.309   5.0533   97.786   5.7756   93.152   8.1388  102.486   8.1974  166.230   7.2906  174.387   6.9995 -8.156830 10.10669 
1 1 1    9    4   15 o   52.606   7.2478   9.5292   2.4178   9.4375   3.0265   9.6908   4.0196   52.835   8.5296   52.376   11.720 0.4597054 14.49563 
1 1 1    9    4   16 o  132.219   3.6624   58.885   3.2515   57.607   4.5882   60.174   4.6085  130.774   5.2243  133.664   5.1340 -2.889679 7.324723 
1 1 1    9    4   17 o  283.999   4.0928  271.884   7.8057  268.202   11.007  275.609   11.072  282.060   5.8105  285.937   5.7657 -3.876862 8.185643 
1 1 1    9    4   18 o   95.005   4.0395   30.421   2.5765   29.389   3.6028   31.501   3.6861   93.354   5.7467   96.656   5.6786 -3.302155 8.079035 
1 1 1    9    4   19 o  143.089   4.7087   70.194   4.2852   72.594   5.3231   65.776   7.2234  146.757   5.4010  139.421   7.7147 7.335464 9.417386 
1 1 1    9    4   20 o  235.932   5.6661  188.785   8.9601  183.674   12.976  193.441   12.387  232.802   8.3000  239.061   7.7155 -6.259048 11.33218 
1 1 1    9    4   21 o  125.884   4.6932   52.456   3.5649   56.183   6.8360   51.063   4.1779  128.704   7.9089  123.064   5.0552 5.640190 9.386468 
1 1 1    9    4   22 o  134.757   3.8407   61.389   3.4691   64.608   4.8533   58.027   4.9606  138.400   5.2216  131.113   5.6337 7.286194 7.681424 
1 1 1    9    4   23 o  132.698   3.7562   59.477   3.3467   60.591   4.7203   58.352   4.7458  133.957   5.2470  131.440   5.3763 2.516998 7.512354 
1 1 1    9    4   24 o   30.377   7.3994   2.8920   1.8452   3.4458   2.5312   2.2640   2.6955   32.055   10.336   28.698   10.591 3.356316 14.79875 
1 1 1    9    4   25 o   81.726   4.4601   22.649   2.4473   23.308   3.4680   21.995   3.4540   82.920   6.2277   80.532   6.3865 2.387825 8.920296 
1 1 1    9    4   26 o   45.699   5.8695   7.3856   1.7027   6.6918   2.7182   7.8337   2.1845   43.357   9.5896   48.041   6.7709 -4.684353 11.73904 
1 1 1    9    4   27 o   90.927   4.4490   28.066   2.7128   27.360   3.9121   28.721   3.7651   89.796   6.4872   92.058   6.0901 -2.261993 8.897910 
1 1 1    9    4   28 o  100.312   5.9446   34.399   4.0033   33.233   5.5900   35.626   5.7359   98.560   8.4454  102.064   8.3683 -3.503571 11.88918 
1 1 1    9    4   29 o   73.976   7.0983   19.228   3.4702   22.015   4.7742   16.105   5.0529   79.989   8.8875   67.964   11.071 12.02473 14.19668 
1 1 1    9    4   30 f  134.044   3.9827   60.972   3.5814   65.006   5.1327   57.144   4.9997  138.391   5.5226  129.697   5.7402 8.694397 7.965487 
1 1 1    9    4   31 o   53.971   6.5167   10.146   2.3042   9.1336   3.0842   11.425   3.4665   50.527   9.4362   57.414   8.9903 -6.887051 13.03334 
1 1 1    9    4   32 o  100.448   6.5842   35.050   4.4255   39.240   6.5603   31.552   5.9950  105.958   9.2194   94.938   9.4027 11.01974 13.16843 
1 1 1    9    4   33 o   35.308   9.4502   3.7408   3.0837   3.1268   4.3567   4.3573   4.3654   33.961   13.241   36.656   13.487 -2.694580 18.90030 
1 1 1    9    5    0 o  188.369   5.0633  119.462   6.3948   0.0000   0.0000  119.462   6.3948  188.369   5.0633  188.369   5.0633 -0.000000 0.000000 
1 1 1    9    5    1 o  439.420   7.2986  650.942   21.537  660.419   30.489  641.504   30.427  442.623   10.257  436.217   10.386 6.406097 14.59723 
1 1 1    9    5    2 f  181.853   4.6915  113.006   5.2928  116.043   6.4109  106.504   9.3802  185.811   5.1375  177.896   7.8515 7.914551 9.382984 
1 1 1    9    5    3 o  430.966   7.2127  626.028   20.873  614.070   29.479  638.050   29.559  426.826   10.284  435.107   10.116 -8.281067 14.42541 
1 1 1    9    5    4 o  460.282   7.5685  714.389   23.395  712.548   33.096  716.228   33.075  459.686   10.721  460.878   10.686 -1.191864 15.13701 
1 1 1    9    5    5 o  198.255   4.5206  132.509   5.5617  131.373   9.9835  133.020   6.6972  197.575   7.5242  198.934   5.0129 -1.359833 9.041159 
1 1 1    9    5    6 o  384.438   4.6903  497.250   12.109  500.699   17.171  493.837   17.079  385.765   6.6278  383.111   6.6383 2.653809 9.380561 
1 1 1    9    5    7 o   78.112   4.1323   20.314   2.1513   22.181   3.2969   18.930   2.8390   81.201   6.0457   75.023   5.6349 6.177498 8.264516 
1 1 1    9    5    8 o  351.114   4.4465  414.803   10.484  419.518   14.827  410.089   14.826  353.113   6.2526  349.115   6.3237 3.998352 8.892932 
1 1 1    9    5    9 o   59.541   5.1673   11.214   1.9842   9.5272   2.4270   14.614   3.4459   53.207   6.7921   65.874   7.7893 -12.66753 10.33466 
1 1 1    9    5   10 o  115.702   3.7556   45.031   2.9169   44.581   4.1753   45.461   4.0766  115.134   5.4000  116.270   5.2208 -1.136032 7.511125 
1 1 1    9    5   11 o  322.024   4.2733  349.056   9.2416  349.349   13.077  348.764   13.062  322.159   6.0445  321.889   6.0423 0.2697449 8.546662 
1 1 1    9    5   12 o  175.653   4.8366  103.943   5.7042  102.146   7.9664  105.834   8.1715  174.098   6.8136  177.208   6.8663 -3.110382 9.673220 
1 1 1    9    5   13 o  300.173   5.7459  304.026   11.583  300.498   16.302  307.621   16.459  298.413   8.1345  301.933   8.1173 -3.519440 11.49176 
1 1 1    9    5   14 o  181.129   4.3306  110.345   5.0175  109.997   6.2086  110.999   8.5192  180.801   5.1133  181.457   6.9909 -0.6554565 8.661283 
1 1 1    9    5   15 o  142.383   3.5356   68.116   3.3770   71.387   4.9196   65.201   4.6438  145.606   5.0310  139.159   4.9690 6.446793 7.071227 
1 1 1    9    5   16 f  180.819   3.6189  110.158   4.3905  116.080   6.2318  104.321   6.1868  185.659   4.9981  175.979   5.2349 9.680115 7.237795 
1 1 1    9    5   17 o  313.419   4.4375  331.837   9.3128  336.565   12.745  326.422   13.641  315.881   6.0081  310.957   6.5321 4.923462 8.874954 
1 1 1    9    5   18 o  275.982   4.1801  257.107   7.7316  252.407   11.242  261.326   10.650  273.544   6.1196  278.419   5.6959 -4.875610 8.360221 
1 1 1    9    5   19 o  110.218   3.8570   40.961   2.8544   41.927   4.0426   40.001   4.0309  111.518   5.3979  108.918   5.5108 2.599915 7.714012 
1 1 1    9    5   20 o   45.138   9.1255   7.1985   2.9127   6.4773   4.2936   7.8133   3.9644   43.372   13.394   46.904   12.398 -3.532169 18.25102 
1 1 1    9    5   21 o  152.233   5.3920   78.728   5.5019   76.332   7.9561   80.923   7.6166  149.954   7.9005  154.512   7.3402 -4.558289 10.78405 
1 1 1    9    5   22 o   73.259   4.5170   18.121   2.2200   19.249   3.2154   17.094   3.0689   75.437   6.3468   71.081   6.4289 4.355568 9.033962 
1 1 1    9    5   23 o  216.768   4.6838  158.891   6.4276  158.237   7.8669  160.203   11.148  216.424   5.4126  217.112   7.6457 -0.6878662 9.367683 
1 1 1    9    5   24 f  183.063   3.7374  113.114   4.5915  119.308   6.5749  107.218   6.4147  187.967   5.2086  178.159   5.3614 9.807892 7.474849 
1 1 1    9    5   25 f   63.411   5.1968   13.671   2.2122   13.473   3.0792   13.882   3.1804   62.944   7.2844   63.877   7.4138 -0.9330711 10.39355 
1 1 1    9    5   26 o   50.589   5.5832   8.4557   1.8026   11.955   2.8825   6.2080   2.3101   59.283   7.2401   41.896   8.5010 17.38666 11.16630 
1 1 1    9    5   27 o  182.896   4.5972  111.365   5.3724  120.462   9.2910  106.796   6.5850  188.132   7.3537  177.660   5.5191 10.47191 9.194440 
1 1 1    9    5   28 f  141.309   5.4442   68.185   5.1620   70.394   7.2385   65.899   7.3635  143.697   7.5009  138.921   7.8926 4.775162 10.88834 
1 1 1    9    5   29 o   97.990   4.0736   32.173   2.6548   29.866   3.4755   35.404   4.1133   93.867   5.5133  102.112   5.9982 -8.244400 8.147145 
1 1 1    9    5   30 o   97.059   4.2173   32.065   2.7486   32.472   3.9237   31.674   3.8515   97.658   5.9826   96.459   5.9455 1.199074 8.434522 
1 1 1    9    5   31 o   87.088   4.6103   25.786   2.6865   22.957   3.6652   29.072   3.9494   81.919   6.6623   92.257   6.3743 -10.33840 9.220534 
1 1 1    9    5   32 o  123.591   4.0897   52.164   3.3933   52.525   4.7452   51.787   4.8542  124.060   5.6955  123.123   5.8707 0.9364548 8.179460 
1 1 1    9    6    0 o  209.188   5.0793  147.270   7.1261   0.0000   0.0000  147.270   7.1261  209.188   5.0793  209.188   5.0793 -0.000000 0.000000 
1 1 1    9    6    1 o  231.657   4.5909  181.302   6.6576  182.757   8.0846  178.238   11.735  233.176   5.1628  230.138   7.5928 3.037506 9.181798 
1 1 1    9    6    2 o  137.882   4.2897   62.959   3.3312   62.166   3.7791   65.722   7.0537  136.018   4.1372  139.746   7.5159 -3.727570 8.579377 
1 1 1    9    6    3 f  211.585   4.2578  150.497   5.1716  150.443   5.9343  150.669   10.545  211.589   4.1762  211.580   7.4211 0.9231567E-02 8.515529 
1 1 1    9    6    4 o  161.125   4.4996   87.145   4.5155   86.827   5.4434   87.846   8.0854  160.710   5.0435  161.539   7.4530 -0.8290100 8.999136 
1 1 1    9    6    5 o  140.858   3.5253   66.703   3.3346   67.515   4.7300   65.899   4.7019  141.712   4.9700  140.005   5.0008 1.707428 7.050501 
1 1 1    9    6    6 f  125.821   3.6149   53.230   3.0531   51.126   4.2985   55.374   4.3374  123.308   5.1907  128.333   5.0326 -5.025650 7.229871 
1 1 1    9    6    7 o  293.098   4.0454  288.924   7.9622  284.371   11.229  293.529   11.292  290.773   5.7503  295.423   5.6916 -4.649902 8.090740 
1 1 1    9    6    8 o  259.553   3.8591  226.534   6.7266  225.720   9.4710  227.363   9.5553  259.084   5.4433  260.023   5.4719 -0.9391479 7.718258 
1 1 1    9    6    9 o  183.128   3.5883  112.787   4.4120  113.846   6.1890  111.692   6.2911  184.006   5.0084  182.250   5.1401 1.756210 7.176662 
1 1 1    9    6   10 o  410.582   5.9100  561.817   15.497  590.667   26.674  547.115   19.041  418.168   9.4982  402.995   7.0355 15.17325 11.82007 
1 1 1    9    6   11 o  159.841   4.7934   86.578   5.1020   99.484   7.2155   73.673   7.2151  171.864   6.2516  147.819   7.2681 24.04486 9.586865 
1 1 1    9    6   12 o  151.493   4.7545   77.210   4.8335   73.682   6.6925   81.056   6.9884  147.880   6.7389  155.106   6.7090 -7.225693 9.509078 
1 1 1    9    6   13 o  112.300   4.4150   41.158   3.1942   38.127   3.9298   47.058   5.4832  106.435   5.4979  118.166   6.9095 -11.73166 8.829980 
1 1 1    9    6   14 o  123.827   3.5568   51.351   2.9496   47.977   3.9947   55.396   4.3738  119.382   4.9826  128.273   5.0773 -8.891548 7.113673 
1 1 1    9    6   15 o   25.541   7.0202   1.1590   1.7968   2.4164   2.5071  -0.1690   2.5764   28.794   10.271   22.287   9.5726 6.506813 14.04044 
1 1 1    9    6   16 o   67.770   4.6991   15.480   2.1354   15.113   2.9256   15.897   3.1239   66.921   6.5096   68.619   6.7789 -1.697922 9.398297 
1 1 1    9    6   17 o   63.444   4.9463   13.590   2.1043   14.661   3.0205   12.581   2.9333   65.880   6.8271   61.009   7.1593 4.870422 9.892622 
1 1 1    9    6   18 o  167.517   3.6439   94.608   4.0879  103.859   5.8334   85.681   5.7303  175.591   4.9469  159.443   5.3516 16.14783 7.287737 
1 1 1    9    6   19 o   97.784   3.9341   32.240   2.5831   31.511   3.6412   32.979   3.6650   96.668   5.6088   98.900   5.5181 -2.232437 7.868135 
1 1 1    9    6   20 o  184.134   3.6490  114.314   4.5115  111.260   6.3511  117.424   6.4098  181.645   5.2063  186.623   5.1143 -4.977188 7.298090 
1 1 1    9    6   21 o   50.862   8.9696   9.3105   3.0552   8.4450   4.5157   10.041   4.1490   48.666   13.394   53.058   11.933 -4.392044 17.93910 
1 1 1    9    6   22 f  108.496   5.8388   39.881   4.2388   45.012   6.2121   35.411   5.7983  115.034   8.0412  101.960   8.4680 13.07394 11.67766 
1 1 1    9    6   23 o  151.545   3.7112   77.610   3.7735   81.737   5.3494   73.522   5.3238  155.578   5.1199  147.512   5.3740 8.066544 7.422482 
1 1 1    9    6   24 o   65.288   5.2358   14.620   2.2629   15.388   3.0085   13.621   3.4340   67.356   6.6508   63.220   8.0883 4.136089 10.47156 
1 1 1    9    6   25 o  169.902   3.7854   97.580   4.3182   99.276   6.0844   95.858   6.1296  171.403   5.2858  168.400   5.4200 3.003494 7.570700 
1 1 1    9    6   26 o   53.734   5.9425   10.078   2.0667   11.879   2.9279   8.2893   2.9177   59.076   7.3800   48.391   9.3161 10.68494 11.88503 
1 1 1    9    6   27 o   66.352   7.2926   15.784   3.0803   18.239   4.1539   12.785   4.5912   73.032   8.4695   59.673   11.874 13.35880 14.58525 
1 1 1    9    6   28 f   37.673   8.6264   4.8823   2.6306   6.6632   3.3792   2.1429   4.1910   42.983   11.487   32.363   12.873 10.62033 17.25275 
1 1 1    9    6   29 f   60.981   5.2368   13.172   2.0416   14.692   2.6208   10.826   3.2559   65.802   5.9306   56.161   8.6327 9.640995 10.47357 
1 1 1    9    6   30 o  176.328   3.8997  105.607   4.6175  106.827   6.5227  104.382   6.5377  177.363   5.4761  175.293   5.5535 2.069733 7.799303 
1 1 1    9    6   31 o   35.258   7.2365   4.2410   1.9197   2.2243   2.6214   6.5735   2.8192   28.028   10.425   42.488   10.040 -14.45935 14.47310 
1 1 1    9    6   32 o   62.172   5.4125   13.428   2.2355   13.648   2.9688   13.139   3.3972   62.913   7.0267   61.430   8.2346 1.483021 10.82510 
1 1 1    9    7    0 o  258.712   5.4004  225.202   9.3736   0.0000   0.0000  225.202   9.3736  258.712   5.4004  258.712   5.4004 -0.000000 0.000000 
1 1 1    9    7    1 f  149.522   4.7177   78.188   4.3591   83.542   5.3287   67.357   7.5789  157.634   5.0336  141.410   7.9805 16.22418 9.435376 
1 1 1    9    7    2 o  291.879   4.9848  287.144   9.1222  287.806   11.077  285.749   16.081  292.533   5.6384  291.226   8.2220 1.306702 9.969629 
1 1 1    9    7    3 o  257.355   5.1128  229.220   6.9880  233.364   7.8215  212.829   15.556  263.494   4.4201  251.216   9.2209 12.27756 10.22551 
1 1 1    9    7    4 o  218.944   4.5606  161.704   6.1998  162.359   7.4695  160.255   11.116  219.747   5.0614  218.141   7.5880 1.606094 9.121160 
1 1 1    9    7    5 o  163.098   4.4930   89.653   4.5203   89.886   5.4158   89.117   8.2068  163.513   4.9320  162.682   7.5117 0.8307495 8.986096 
1 1 1    9    7    6 o  141.995   3.5322   67.928   3.3562   74.759   4.7558   61.151   4.7370  149.129   4.7486  134.860   5.2303 14.26912 7.064380 
1 1 1    9    7    7 o  269.112   3.9898  243.857   7.1954  248.390   9.9138  238.812   10.460  271.773   5.4318  266.450   5.8455 5.323212 7.979568 
1 1 1    9    7    8 o  214.969   3.7907  155.190   5.4614  151.819   7.4556  159.094   8.0226  212.463   5.2253  217.476   5.4930 -5.012192 7.581356 
1 1 1    9    7    9 o   79.981   5.6965   21.605   3.0163   21.734   3.9535   21.425   4.6657   80.299   7.3312   79.664   8.7210 0.6355057 11.39308 
1 1 1    9    7   10 o  137.930   4.8160   64.234   4.4433   65.599   6.0576   62.644   6.5373  139.544   6.4639  136.316   7.1410 3.228317 9.632085 
1 1 1    9    7   11 o  245.993   5.2157  204.028   8.6162  202.776   12.198  205.276   12.173  245.235   7.4062  246.751   7.3459 -1.515305 10.43138 
1 1 1    9    7   12 o   49.445   7.3426   8.6651   2.3247   9.0756   3.0157   8.0641   3.6493   51.070   9.1280   47.820   11.504 3.249977 14.68519 
1 1 1    9    7   13 o   88.774   4.2024   26.607   2.4990   25.688   3.6270   27.437   3.4481   87.300   6.1865   90.249   5.6891 -2.949547 8.404724 
1 1 1    9    7   14 o  273.790   3.9904  252.620   7.3354  245.037   10.323  260.354   10.425  269.629   5.7010  277.950   5.5851 -8.320618 7.980892 
1 1 1    9    7   15 o   95.102   3.9553   30.496   2.5247   31.059   3.5331   29.908   3.6090   96.007   5.4798   94.197   5.7051 1.809822 7.910511 
1 1 1    9    7   16 o  104.602   3.7938   36.856   2.6643   35.835   3.7157   37.937   3.8222  103.112   5.3659  106.092   5.3645 -2.980583 7.587575 
1 1 1    9    7   17 o   62.140   4.6025   13.111   1.9039   12.365   2.8391   13.720   2.5667   60.501   6.9874   63.780   5.9923 -3.278099 9.204969 
1 1 1    9    7   18 o   68.482   4.8864   15.900   2.2215   16.197   2.9437   15.507   3.3859   69.264   6.3284   67.701   7.4470 1.562897 9.772735 
1 1 1    9    7   19 o  210.029   3.7358  148.703   5.2687  145.646   7.4258  151.803   7.4766  207.850   5.3199  212.209   5.2462 -4.359879 7.471529 
1 1 1    9    7   20 f  108.493   3.7927   39.733   2.7616   41.535   3.9167   37.952   3.8944  110.951   5.2565  106.035   5.4689 4.915039 7.585474 
1 1 1    9    7   21 o   99.597   5.0125   34.906   3.1072   37.469   3.8285   29.959   5.3186  105.351   5.4113   93.844   8.4391 11.50669 10.02500 
1 1 1    9    7   22 o   55.355   8.6734   11.048   3.1210   10.545   4.7251   11.436   4.1568   54.039   13.146   56.671   11.318 -2.631786 17.34682 
1 1 1    9    7   23 o  244.561   3.9590  202.120   6.5008  208.250   9.2470  196.129   9.1409  248.242   5.5467  240.880   5.6506 7.361801 7.918051 
1 1 1    9    7   24 o  125.819   3.7715   53.514   3.1864   52.569   4.4666   54.493   4.5470  124.688   5.3340  126.949   5.3334 -2.260963 7.542991 
1 1 1    9    7   25 o  138.500   3.6940   64.943   3.4253   66.276   4.6925   63.424   5.0114  140.064   4.9887  136.937   5.4493 3.127258 7.387958 
1 1 1    9    7   26 o  126.198   5.5857   54.441   4.6699   55.136   6.1456   53.490   7.1836  127.321   7.1874  125.074   8.5523 2.246513 11.17140 
1 1 1    9    7   27 o   43.000   8.5566   6.7161   2.5643   7.3070   3.2952   5.8089   4.0831   45.059   10.988   40.940   13.119 4.119171 17.11311 
1 1 1    9    7   28 o   29.762   7.5878   2.6436   1.9349   2.8043   2.5837   2.4384   2.9198   29.895   10.449   29.628   11.006 0.2670135 15.17557 
1 1 1    9    7   29 o  151.406   3.8776   77.920   3.9354   83.112   5.5537   72.684   5.5772  156.538   5.2829  146.275   5.6775 10.26274 7.755173 
1 1 1    9    7   30 o   47.625   6.6079   8.0218   2.0695   6.7417   2.8806   9.3875   2.9752   43.119   10.121   52.131   8.4983 -9.011292 13.21589 
1 1 1    9    7   31 o   63.730   5.1614   13.979   2.2067   13.119   3.0845   14.881   3.1584   61.691   7.4451   65.769   7.1506 -4.077957 10.32285 
1 1 1    9    7   32 o   45.462   5.9606   7.3494   1.7490   7.2935   2.7324   7.3882   2.2765   44.729   9.3949   46.195   7.3383 -1.465206 11.92115 
1 1 1    9    8    0 o  284.245   5.6319  271.831   10.741   0.0000   0.0000  271.831   10.741  284.245   5.6319  284.245   5.6319 -0.000000 0.000000 
1 1 1    9    8    1 o  389.139   5.7979  507.211   14.217  501.718   17.289  518.684   24.986  386.121   6.6675  392.157   9.4873 -6.035553 11.59587 
1 1 1    9    8    2 o  218.954   4.5452  162.099   5.6369  162.792   6.4374  159.820   11.672  220.082   4.3555  217.826   7.9790 2.255447 9.090336 
1 1 1    9    8    3 o  617.587   7.8067  1289.91   27.923  1291.50   32.198  1285.09   56.082  619.277   7.7420  615.897   13.559 3.380371 15.61344 
1 1 1    9    8    4 o   53.912   7.7887   12.151   2.1981   13.552   2.4524   6.4260   4.9569   63.477   5.7528   44.347   14.476 19.13044 15.57746 
1 1 1    9    8    5 o  283.264   4.9060  267.475   8.7211  262.836   10.549  277.495   15.503  279.544   5.6189  286.984   8.0437 -7.439484 9.811900 
1 1 1    9    8    6 o  301.008   4.0761  304.882   8.2382  298.746   11.667  310.983   11.634  297.980   5.8300  304.036   5.6981 -6.055054 8.152108 
1 1 1    9    8    7 f  286.737   4.7247  274.243   8.6859  285.756   14.798  268.191   10.729  291.163   7.5677  282.310   5.6588 8.853119 9.449457 
1 1 1    9    8    8 o   44.433   7.9100   7.2373   2.3638   8.4966   3.0007   5.1778   3.8374   49.329   9.4010   39.537   12.724 9.791950 15.82000 
1 1 1    9    8    9 o  323.400   5.8788  353.056   12.768  351.054   18.047  355.062   18.066  322.478   8.3330  324.321   8.2947 -1.843475 11.75754 
1 1 1    9    8   10 o   35.989   8.6493   4.0318   2.4849   3.6913   3.3228   4.4638   3.7429   34.531   11.861   37.448   12.592 -2.916775 17.29867 
1 1 1    9    8   11 o  150.835   4.2973   78.005   4.0731   80.754   5.0004   72.583   7.0216  154.939   4.8056  146.732   7.1256 8.206329 8.594653 
1 1 1    9    8   12 o   86.156   4.3202   24.963   2.4832   21.224   3.4210   29.127   3.6102   79.336   6.4208   92.977   5.7818 -13.64111 8.640382 
1 1 1    9    8   13 o  183.109   3.5531  113.017   4.3627  105.673   6.1620  120.398   6.1776  177.123   5.1803  189.096   4.8646 -11.97310 7.106296 
1 1 1    9    8   14 o  355.818   4.5393  427.166   10.847  424.573   15.333  429.764   15.347  354.732   6.4362  356.903   6.4027 -2.170715 9.078517 
1 1 1    9    8   15 o  394.767   4.8671  526.497   12.899  507.424   18.151  545.955   18.333  387.513   6.9747  402.022   6.7903 -14.50952 9.734204 
1 1 1    9    8   16 o  206.749   3.7282  144.151   5.1712  150.673   7.2825  137.516   7.3444  211.490   5.1274  202.008   5.4137 9.481827 7.456419 
1 1 1    9    8   17 o  110.101   3.8424   40.864   2.8326   40.792   3.8582   40.947   4.1719  110.014   5.2221  110.188   5.6378 -0.1744232 7.684733 
1 1 1    9    8   18 o  122.562   3.6531   50.660   3.0046   51.865   4.2028   49.399   4.2971  124.065   5.0442  121.060   5.2855 3.005486 7.306187 
1 1 1    9    8   19 o   97.594   3.8883   32.099   2.5451   29.872   3.5312   34.506   3.6715   94.068   5.5896  101.119   5.4066 -7.050743 7.776550 
1 1 1    9    8   20 o  114.089   3.4087   43.913   2.6084   44.707   3.6198   43.056   3.7621  115.175   4.6798  113.003   4.9573 2.172668 6.817306 
1 1 1    9    8   21 o   31.662   7.1955   3.3499   1.7382   3.0471   2.4257   3.6694   2.4921   30.537   10.134   32.787   10.217 -2.249609 14.39095 
1 1 1    9    8   22 f   60.521   8.5723   12.952   3.3458   14.657   5.0683   11.636   4.4544   64.062   12.227   56.980   12.019 7.081940 17.14467 
1 1 1    9    8   23 o   52.103   9.0339   9.7439   3.1317   10.978   4.6554   8.7236   4.2325   55.076   12.826   49.131   12.726 5.945461 18.06779 
1 1 1    9    8   24 o  112.657   3.9073   42.918   2.9551   44.321   4.1869   41.526   4.1715  114.503   5.4448  110.811   5.6055 3.692093 7.814581 
1 1 1    9    8   25 f  174.682   4.6720  105.703   5.1628  110.398   6.3993   96.950   8.7376  180.695   5.2735  168.669   7.7138 12.02556 9.344065 
1 1 1    9    8   26 f   97.949   5.5812   32.475   3.6567   29.686   4.9178   35.923   5.4688   93.292   7.8494  102.607   7.9364 -9.314896 11.16239 
1 1 1    9    8   27 o  167.233   4.6923   96.643   4.9182   99.661   6.0207   90.591   8.5266  171.615   5.2239  162.852   7.7963 8.762497 9.384634 
1 1 1    9    8   28 o  179.594   3.8535  109.232   4.6470  107.859   6.5035  110.664   6.6424  178.448   5.4268  180.740   5.4724 -2.292496 7.706982 
1 1 1    9    8   29 o   49.902   6.4821   8.7369   2.0810   5.2562   2.7989   13.040   3.1119   38.153   10.563   61.652   7.5160 -23.49905 12.96428 
1 1 1    9    8   30 o   93.333   4.0698   29.870   2.5152   30.972   3.3296   28.405   3.8386   95.475   5.1929   91.190   6.2680 4.284851 8.139642 
1 1 1    9    8   31 o   96.128   4.1057   31.821   2.6260   27.393   3.7593   36.040   3.6697   89.411   6.2606  102.845   5.3132 -13.43438 8.211329 
1 1 1    9    9    0 o  296.923   5.6972  296.634   11.351   0.0000   0.0000  296.634   11.351  296.923   5.6972  296.923   5.6972 -0.000000 0.000000 
1 1 1    9    9    1 o  197.118   5.3582  131.081   7.0798  122.207   10.035  139.876   9.9901  190.443   7.8459  203.793   7.2994 -13.34990 10.71636 
1 1 1    9    9    2 o  278.025   5.0620  261.410   8.9863  263.866   11.133  256.817   15.224  280.038   5.9196  276.012   8.2129 4.026428 10.12390 
1 1 1    9    9    3 o  196.104   4.6708  129.507   5.8936  129.583   7.3506  129.369   9.8618  196.260   5.5769  195.949   7.4941 0.3113861 9.341547 
1 1 1    9    9    4 o  162.779   4.5104   87.176   4.6757   83.105   5.7018   95.536   8.1698  157.169   5.4020  168.389   7.2245 -11.21930 9.020768 
1 1 1    9    9    5 o   44.641   14.300   6.6431   4.8513   0.0000   0.0000   6.6431   4.8513  ?   ?    44.641   14.300      ?      ? 
1 1 1    9    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    7 o  219.127   4.8878  161.824   7.1925  163.981   10.195  159.686   10.148  220.585   6.8824  217.670   6.9423 2.914597 9.775597 
1 1 1    9    9    8 o  208.083   4.8369  145.862   6.7550  138.907   9.4706  153.064   9.6377  203.024   6.9460  213.142   6.7331 -10.11816 9.673749 
1 1 1    9    9    9 o  114.828   4.8732   44.500   3.7502   45.681   5.1828   43.202   5.4333  116.446   6.6275  113.211   7.1463 3.234558 9.746455 
1 1 1    9    9   10 o  132.893   3.6692   59.379   3.2714   58.134   4.5087   60.763   4.7540  131.428   5.1083  134.358   5.2687 -2.930099 7.338488 
1 1 1    9    9   11 o  119.173   3.5392   47.934   2.8200   49.190   3.8419   46.467   4.1523  120.887   4.7323  117.460   5.2639 3.427879 7.078371 
1 1 1    9    9   12 o  226.010   3.7139  172.137   5.6347  174.772   7.8934  169.400   8.0461  227.787   5.1599  224.233   5.3431 3.553848 7.427874 
1 1 1    9    9   13 o  164.034   3.5314   90.551   3.8886   88.404   5.4064   92.852   5.5972  162.023   4.9686  166.044   5.0194 -4.021347 7.062735 
1 1 1    9    9   14 o  108.485   3.6511   39.641   2.6594   40.387   3.8111   38.933   3.7127  109.478   5.1836  107.493   5.1431 1.985550 7.302102 
1 1 1    9    9   15 o  136.161   3.4792   62.589   3.1650   60.831   4.6836   64.065   4.2938  134.375   5.1900  137.946   4.6349 -3.571716 6.958323 
1 1 1    9    9   16 o  153.906   3.5670   79.791   3.6859   78.785   5.1422   80.854   5.2860  152.913   5.0074  154.899   5.0814 -1.986481 7.134079 
1 1 1    9    9   17 o  380.558   4.7693  489.309   12.189  486.869   17.215  491.761   17.260  379.604   6.7528  381.512   6.7367 -1.907898 9.538589 
1 1 1    9    9   18 o  148.198   3.5037   73.658   3.4779   68.220   4.7208   80.112   5.1431  142.249   4.9417  154.146   4.9682 -11.89645 7.007386 
1 1 1    9    9   19 o   23.682   6.4588   0.8033   1.6010   2.5055   2.1645  -1.2530   2.3790   28.164   9.5749   19.201   8.6710 8.963470 12.91762 
1 1 1    9    9   20 o   79.614   4.3007   21.542   2.2877   22.823   3.1452   20.102   3.3337   82.176   5.6991   77.052   6.4425 5.124252 8.601474 
1 1 1    9    9   21 o  147.885   3.6724   73.979   3.6412   77.889   5.1089   69.942   5.1909  151.893   5.0084  143.878   5.3722 8.015244 7.344704 
1 1 1    9    9   22 o   63.302   4.7187   13.516   1.9998   12.751   2.7007   14.444   2.9754   61.340   6.5560   65.265   6.7885 -3.925289 9.437443 
1 1 1    9    9   23 o   58.655   8.6083   12.657   3.2981   9.2882   5.0016   15.249   4.3869   50.658   14.155   66.652   9.8007 -15.99380 17.21664 
1 1 1    9    9   24 o   97.284   4.5321   32.137   2.8871   31.964   4.6192   32.248   3.6986   96.958   7.0940   97.611   5.6421 -0.6535721 9.064179 
1 1 1    9    9   25 o   49.206   8.1343   8.7123   2.6592   6.9471   3.7124   10.572   3.8108   43.983   12.161   54.430   10.806 -10.44688 16.26868 
1 1 1    9    9   26 o   28.751   8.0332   1.7153   2.2785   2.0127   2.9755   1.2937   3.5429   28.723   11.011   28.779   11.700 -0.5572510E-01 16.06644 
1 1 1    9    9   27 o  136.338   3.9619   63.041   3.6202   68.406   5.1696   57.878   5.0711  142.075   5.4181  130.602   5.7818 11.47331 7.923717 
1 1 1    9    9   28 o  100.822   4.1792   34.511   2.8268   32.522   3.9105   36.688   4.0910   97.775   5.9554  103.869   5.8648 -6.094727 8.358399 
1 1 1    9    9   29 o  119.468   4.1466   48.571   3.3216   48.391   4.5668   48.773   4.8399  119.277   5.7011  119.659   6.0228 -0.3815384 8.293184 
1 1 1    9    9   30 o  185.344   3.8829  117.033   4.8318  114.236   6.8431  119.813   6.8234  183.099   5.5651  187.588   5.4163 -4.488266 7.765721 
1 1 1    9    9   31 o   90.061   4.0875   27.774   2.4564   27.892   3.2980   27.626   3.6813   90.377   5.4337   89.746   6.1079 0.6306839 8.175098 
1 1 1    9   10    0 o  102.482   8.8514   36.153   5.9874   0.0000   0.0000   36.153   5.9874  102.482   8.8514  102.482   8.8514 -0.000000 0.000000 
1 1 1    9   10    1 f   95.808   5.9015   30.394   3.7537   27.212   4.8783   35.014   5.8772   89.793   8.0897  101.823   8.5947 -12.03005 11.80305 
1 1 1    9   10    2 o   57.939   5.8053   11.347   2.2441   13.058   3.2177   9.7260   3.1313   62.217   7.7009   53.661   8.6892 8.555878 11.61056 
1 1 1    9   10    3 o  197.319   7.4213  131.297   9.8343  131.297   9.8343   0.0000   0.0000  197.319   7.4213  ?   ?       ?      ? 
1 1 1    9   10    4 o  111.038   8.2334   41.616   6.1397   41.616   6.1397   0.0000   0.0000  111.038   8.2334  ?   ?       ?      ? 
1 1 1    9   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    8 o  357.026   6.3715  430.996   15.249  431.458   22.257  430.586   20.934  357.131   9.2798  356.921   8.7333 0.2102966 12.74303 
1 1 1    9   10    9 o  116.574   3.6039   45.716   2.8201   44.459   3.9163   47.069   4.0643  114.912   5.0748  118.235   5.1186 -3.322334 7.207834 
1 1 1    9   10   10 o  132.577   3.5271   59.183   3.1400   60.542   4.4654   57.853   4.4161  134.085   4.9589  131.069   5.0170 3.016174 7.054194 
1 1 1    9   10   11 o   55.411   4.8440   10.310   1.7792   10.707   2.7691   10.032   2.3220   56.292   7.3249   54.530   6.3405 1.761082 9.687943 
1 1 1    9   10   12 o  175.667   3.5021  103.941   4.1308  106.169   5.8414  101.712   5.8423  177.555   4.8988  173.778   5.0061 3.777985 7.004263 
1 1 1    9   10   13 o   85.282   4.0285   24.472   2.2931   28.395   3.3303   20.936   3.1622   91.785   5.4027   78.780   5.9770 13.00554 8.056927 
1 1 1    9   10   14 o  206.984   3.6321  144.374   5.0472  147.278   7.1020  141.411   7.1743  209.098   5.0575  204.870   5.2144 4.227585 7.264191 
1 1 1    9   10   15 o  166.696   3.4390   93.792   3.8393   90.733   5.5868   96.530   5.2849  164.092   5.0697  169.300   4.6482 -5.208313 6.878071 
1 1 1    9   10   16 f  157.358   3.5619   83.542   3.7591   87.068   5.2652   79.877   5.3687  160.766   4.8768  153.951   5.1928 6.814789 7.123742 
1 1 1    9   10   17 o  119.363   3.6707   48.041   2.9406   45.723   4.1222   50.444   4.1960  116.423   5.2723  122.302   5.1087 -5.879967 7.341374 
1 1 1    9   10   18 f   88.805   3.9565   26.642   2.3565   25.095   3.3348   28.184   3.3305   86.215   5.7596   91.396   5.4262 -5.180656 7.913020 
1 1 1    9   10   19 o   91.585   3.7768   28.441   2.2944   27.551   3.5015   29.110   3.0372   90.282   5.7751   92.889   4.8688 -2.607643 7.553582 
1 1 1    9   10   20 o   79.036   4.1363   21.111   2.1945   20.567   3.0487   21.696   3.1613   77.983   5.8214   80.088   5.8776 -2.105446 8.272570 
1 1 1    9   10   21 o   65.499   4.5606   14.521   2.0039   14.343   2.7625   14.720   2.9111   65.086   6.3201   65.912   6.5766 -0.8260498 9.121170 
1 1 1    9   10   22 o  162.578   3.6607   89.327   3.9967   89.055   5.6230   89.605   5.6818  162.332   5.1579  162.824   5.1961 -0.4925537 7.321397 
1 1 1    9   10   23 o  117.859   5.9873   47.753   4.7071   43.847   6.8719   51.205   6.4609  113.148   9.0435  122.570   7.8490 -9.421852 11.97462 
1 1 1    9   10   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10   25 o   59.333   7.0416   12.603   2.6627   13.993   3.5190   10.741   4.0725   63.992   8.1885   54.673   11.458 9.319084 14.08323 
1 1 1    9   10   26 o   85.074   4.4155   24.715   2.5084   27.220   3.5067   22.090   3.5895   89.575   5.8293   80.573   6.6336 9.002129 8.830973 
1 1 1    9   10   27 o  247.381   4.0839  207.623   6.7829  213.417   9.6019  201.851   9.5831  250.859   5.6994  243.903   5.8505 6.956818 8.167762 
1 1 1    9   10   28 o  142.191   3.6903   68.509   3.5127   67.633   4.7680   69.548   5.1949  141.250   5.0264  143.131   5.4044 -1.880508 7.380517 
1 1 1    9   10   29 o   79.311   4.8254   21.424   2.5618   19.464   3.4715   23.769   3.7960   75.343   6.8609   83.278   6.7874 -7.934959 9.650899 
1 1 1    9   10   30 o   71.130   4.8616   17.406   2.3215   17.021   3.2304   17.816   3.3385   70.328   6.8398   71.933   6.9108 -1.605095 9.723264 
1 1 1    9   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    4 o  216.392   6.7464  157.796   9.8041  157.796   9.8041   0.0000   0.0000  216.392   6.7464  ?   ?       ?      ? 
1 1 1    9   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    6 o  173.938   7.6049  102.174   8.8834  102.174   8.8834   0.0000   0.0000  173.938   7.6049  ?   ?       ?      ? 
1 1 1    9   11    7 o   93.714   6.5331   29.906   4.0562   23.972   5.6578   36.181   5.8181   84.026   10.026  103.402   8.3784 -19.37612 13.06618 
1 1 1    9   11    8 o   65.898   8.0304   15.264   3.4213   12.992   5.0174   17.238   4.6774   60.540   12.744   71.255   9.7745 -10.71515 16.06082 
1 1 1    9   11    9 o  114.809   5.2189   43.844   3.9305   47.717   6.3832   41.479   4.9883  118.765   8.0031  110.853   6.7006 7.911926 10.43780 
1 1 1    9   11   10 o  115.766   4.8491   45.847   3.3695   43.916   6.3399   46.608   3.9779  113.895   8.2887  117.636   5.0352 -3.741371 9.698223 
1 1 1    9   11   11 o  147.168   3.5104   73.198   3.4580   77.493   4.7998   68.562   4.9862  151.695   4.7115  142.642   5.2051 9.053452 7.020739 
1 1 1    9   11   12 o  158.544   3.4455   84.539   3.6660   81.670   5.0700   87.684   5.3071  155.730   4.8478  161.358   4.8975 -5.627563 6.891019 
1 1 1    9   11   13 f  220.230   3.6360  163.492   5.3740  170.536   7.6052  156.468   7.5949  224.985   5.0334  215.475   5.2485 9.510696 7.272003 
1 1 1    9   11   14 o  109.364   3.6264   40.354   2.6589   37.701   3.7643   42.995   3.7562  105.760   5.2999  112.969   4.9510 -7.208862 7.252732 
1 1 1    9   11   15 o  278.424   4.0157  261.514   7.5072  267.303   10.613  255.716   10.621  281.523   5.6134  275.326   5.7439 6.197845 8.031377 
1 1 1    9   11   16 f   99.316   3.8748   33.267   2.5824   32.713   3.5710   33.875   3.7390   98.456   5.4007  100.175   5.5578 -1.718132 7.749650 
1 1 1    9   11   17 o  208.226   3.6786  146.256   5.1431  143.095   7.2731  149.417   7.2740  205.965   5.2581  210.486   5.1458 -4.520966 7.357124 
1 1 1    9   11   18 o   77.679   4.2940   20.392   2.2185   24.377   3.2205   16.794   3.0605   84.932   5.6463   70.425   6.4710 14.50707 8.588022 
1 1 1    9   11   19 o  200.267   3.6698  135.490   4.9302  143.578   7.0033  127.544   6.9418  206.222   5.0568  194.311   5.3196 11.91129 7.339613 
1 1 1    9   11   20 o   83.949   3.9755   23.781   2.2394   22.644   3.0971   25.026   3.2419   81.849   5.6343   86.049   5.6100 -4.199203 7.950961 
1 1 1    9   11   21 o  100.745   5.2106   33.516   3.1283   36.779   6.1489   32.377   3.6337  103.664   8.8323   97.827   5.5310 5.837761 10.42122 
1 1 1    9   11   22 o  159.297   3.7100   85.786   3.9659   86.242   5.5093   85.295   5.7134  159.759   5.1350  158.836   5.3562 0.9233398 7.420024 
1 1 1    9   11   23 o   23.524   6.5059   1.1501   1.5110  -0.2500   2.5906   1.8720   1.8602   22.045   9.5341   25.004   8.8550 -2.959091 13.01189 
1 1 1    9   11   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11   25 o  153.767   5.6120   80.743   5.7346   81.383   8.7778   80.267   7.5745  154.104   8.4816  153.430   7.3511 0.6745300 11.22392 
1 1 1    9   11   26 o   84.951   4.3861   24.463   2.4999   25.834   3.6256   23.219   3.4516   87.219   6.1898   82.683   6.2160 4.535973 8.772289 
1 1 1    9   11   27 o  169.713   3.8673   97.657   4.4027   94.005   6.0525  101.760   6.4161  166.369   5.4172  173.057   5.5206 -6.688751 7.734538 
1 1 1    9   11   28 o   59.348   5.2999   12.184   2.0824   9.7859   2.9193   14.667   2.9712   53.236   8.1655   65.459   6.7587 -12.22282 10.59978 
1 1 1    9   11   29 o   75.660   4.8133   19.358   2.4265   17.054   3.2041   22.457   3.7158   70.472   6.7701   80.848   6.8436 -10.37669 9.626513 
1 1 1    9   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    1 o  392.961   9.2767  523.242   24.481  523.242   24.481   0.0000   0.0000  392.961   9.2767  ?   ?       ?      ? 
1 1 1    9   12    2 o   72.302   7.1477   17.651   3.4707   17.651   3.4707   0.0000   0.0000   72.302   7.1477  ?   ?       ?      ? 
1 1 1    9   12    3 o  142.691   6.1314   68.657   5.8755   68.657   5.8755   0.0000   0.0000  142.691   6.1314  ?   ?       ?      ? 
1 1 1    9   12    4 o   89.859   4.6249   27.180   2.7910   27.180   2.7910   0.0000   0.0000   89.859   4.6249  ?   ?       ?      ? 
1 1 1    9   12    5 o   26.489   6.4103   1.6036   1.6111   3.9119   2.1924  -1.1066   2.3756   33.492   9.3761   19.486   8.7439 14.00584 12.82060 
1 1 1    9   12    6 o  256.455   4.7800  220.235   7.6129  217.376   9.1367  226.726   13.768  254.009   5.3561  258.902   7.9186 -4.893036 9.559899 
1 1 1    9   12    7 o  215.965   5.0503  158.128   6.5125  158.831   7.6398  156.258   12.457  217.142   5.2389  214.788   8.6357 2.353668 10.10062 
1 1 1    9   12    8 o   77.725   7.1843   20.453   3.7198   24.308   5.4491   17.088   5.0904   84.608   9.5901   70.842   10.700 13.76569 14.36852 
1 1 1    9   12    9 o  283.982   6.8661  273.947   12.649  274.832   20.773  273.425   15.945  283.900   10.896  284.065   8.3584 -0.1649170 13.73226 
1 1 1    9   12   10 o  170.661   5.6479   98.250   6.4586   94.091   8.7840  103.144   9.5292  166.766   7.8432  174.555   8.1289 -7.789185 11.29575 
1 1 1    9   12   11 o  168.978   4.6390   97.796   4.6990   93.291   8.8506   99.564   5.5452  166.014   7.9384  171.941   4.8022 -5.927887 9.277934 
1 1 1    9   12   12 f  114.928   3.5012   44.372   2.6980   41.220   3.7104   47.908   3.9301  110.607   4.9952  119.249   4.9074 -8.642616 7.002471 
1 1 1    9   12   13 o  181.725   3.5050  111.175   4.2759  107.600   5.9554  114.979   6.1429  178.711   4.9622  184.739   4.9514 -6.027374 7.009933 
1 1 1    9   12   14 o  168.977   3.4712   96.216   3.9386   98.461   5.5973   94.016   5.5430  170.932   4.8760  167.021   4.9418 3.910904 6.942342 
1 1 1    9   12   15 o   48.069   5.7897   7.8843   1.8016   6.0958   2.4212   10.103   2.6969   41.543   8.9431   54.596   7.3554 -13.05276 11.57938 
1 1 1    9   12   16 o   93.607   3.7138   29.486   2.3314   27.546   3.2113   31.648   3.3900   90.356   5.2922   96.858   5.2117 -6.501152 7.427576 
1 1 1    9   12   17 o  138.040   3.5221   64.312   3.2621   67.956   4.6414   60.754   4.5857  141.920   4.8698  134.159   5.0897 7.761230 7.044163 
1 1 1    9   12   18 o  106.523   3.6033   38.294   2.5766   37.634   3.5812   39.002   3.7101  105.578   5.0508  107.468   5.1405 -1.890350 7.206639 
1 1 1    9   12   19 f  135.484   3.5615   61.990   3.2385   62.807   4.5185   61.127   4.6438  136.417   4.9321  134.550   5.1392 1.866440 7.123029 
1 1 1    9   12   20 o   77.374   3.7791   20.379   1.9481   18.876   2.8742   21.657   2.6497   74.676   5.7311   80.071   4.9275 -5.395203 7.558141 
1 1 1    9   12   21 o  120.335   3.5806   48.921   2.8936   48.655   4.0904   49.187   4.0938  120.006   5.0754  120.663   5.0520 -0.6571121 7.161196 
1 1 1    9   12   22 o   86.074   3.9505   25.119   2.2726   28.193   3.2368   22.130   3.1916   91.314   5.2782   80.834   5.8793 10.47959 7.900924 
1 1 1    9   12   23 o   25.797   7.1175   1.4293   1.8026   2.2255   2.2494   0.0000   3.0139   27.306   9.7302   24.287   10.390 3.019472 14.23506 
1 1 1    9   12   24 o   93.802   7.3884   29.996   4.6543   29.996   4.6543   0.0000   0.0000   93.802   7.3884  ?   ?       ?      ? 
1 1 1    9   12   25 o   93.294   5.7110   29.479   3.5397   27.681   4.6234   32.025   5.5022   89.989   7.6503   96.599   8.4815 -6.609283 11.42208 
1 1 1    9   12   26 o   89.775   4.2796   27.553   2.5697   29.392   3.5650   25.564   3.7075   92.974   5.7096   86.576   6.3766 6.398682 8.559258 
1 1 1    9   12   27 o   63.510   4.7753   13.855   2.0219   14.378   2.7335   13.224   3.0046   64.918   6.2699   62.102   7.2043 2.816959 9.550578 
1 1 1    9   12   28 o   19.361   6.2510  -1.5946   1.8168  -2.2199   2.5409  -0.9406   2.5987   18.192   8.4829   20.531   9.1838 -2.338642 12.50201 
1 1 1    9   12   29 o   33.642   7.7152   3.8549   2.0206   2.7292   2.7236   5.2328   3.0134   29.558   10.686   37.726   11.131 -8.167805 15.43035 
1 1 1    9   13    0 o   56.505   9.3581   11.611   3.2583   0.0000   0.0000   11.611   3.2583   56.505   9.3581   56.505   9.3581 -0.000000 0.000000 
1 1 1    9   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    2 o  151.411   4.4572   75.510   4.0916   73.203   4.8052   81.592   7.8028  147.448   4.8526  155.374   7.4779 -7.926132 8.914458 
1 1 1    9   13    3 o  306.447   5.1707  318.037   9.8944  319.267   11.980  315.395   17.551  307.740   5.7965  305.154   8.5642 2.585876 10.34138 
1 1 1    9   13    4 o   65.954   6.7565   16.004   2.1910   16.607   2.4380   13.472   4.9953   70.211   5.1706   61.697   12.485 8.514149 13.51294 
1 1 1    9   13    5 o  292.119   4.7825  286.044   7.9603  284.132   9.0916  292.323   16.478  290.488   4.6604  293.749   8.3528 -3.261017 9.564991 
1 1 1    9   13    6 o  142.676   4.3114   67.191   3.3808   66.116   3.7964   71.309   7.4308  140.173   4.0329  145.178   7.6215 -5.005798 8.622772 
1 1 1    9   13    7 o  297.365   5.1054  298.473   9.4653  297.818   11.427  299.905   16.893  297.204   5.7253  297.527   8.4548 -0.3227844 10.21089 
1 1 1    9   13    8 o  137.489   4.4736   62.432   3.6896   60.839   4.3087   66.811   7.1436  134.416   4.7732  140.563   7.5675 -6.146545 8.947111 
1 1 1    9   13    9 f  388.365   6.0023  516.434   14.543  525.631   17.662  497.069   25.628  394.491   6.6665  382.239   9.9834 12.25253 12.00464 
1 1 1    9   13   10 o  114.263   5.8151   44.134   4.4567   46.911   6.4910   41.658   6.1298  117.656   8.2150  110.870   8.2326 6.784988 11.63026 
1 1 1    9   13   11 o  108.036   5.9121   39.598   4.2850   37.764   6.0855   41.402   6.0347  105.525   8.5872  110.547   8.1286 -5.022369 11.82428 
1 1 1    9   13   12 o   34.034   9.3734   2.5415   3.0859   2.2211   4.4852   2.8295   4.2523   33.705   13.345   34.362   13.166 -0.6574364 18.74681 
1 1 1    9   13   13 f  106.182   3.3869   37.822   2.3986   36.506   3.1868   39.543   3.6430  104.080   4.5593  108.284   5.0096 -4.203583 6.773701 
1 1 1    9   13   14 o   64.491   3.9370   14.126   1.6942   12.718   2.4481   15.420   2.3469   61.365   5.9404   67.617   5.1684 -6.251671 7.874000 
1 1 1    9   13   15 f  127.479   3.5389   54.755   3.0270   53.111   4.1734   56.579   4.3969  125.470   4.9529  129.488   5.0562 -4.018570 7.077858 
1 1 1    9   13   16 o  161.402   3.9429   86.186   4.1638   96.031   6.8395   80.388   5.2484  168.482   6.0448  154.322   5.0642 14.16034 7.885736 
1 1 1    9   13   17 o   67.658   4.4182   15.500   2.0037   15.483   2.7497   15.518   2.9258   67.637   6.0536   67.679   6.4372 -0.4210663E-01 8.836465 
1 1 1    9   13   18 o   77.649   4.0079   20.276   2.0842   18.624   2.8310   22.231   3.0798   74.213   5.6802   81.084   5.6559 -6.871124 8.015839 
1 1 1    9   13   19 o  124.426   3.6118   52.296   3.0176   51.712   4.2234   52.904   4.3131  123.721   5.0831  125.131   5.1325 -1.409988 7.223579 
1 1 1    9   13   20 o   71.608   4.0745   17.308   1.9563   16.060   2.6924   18.704   2.8474   68.876   5.8207   74.340   5.7033 -5.464447 8.149098 
1 1 1    9   13   21 f   52.340   4.4637   9.3271   1.5605   9.7223   2.1284   8.8677   2.2947   53.575   5.9157   51.105   6.6861 2.469975 8.927457 
1 1 1    9   13   22 o   67.074   6.1518   15.568   2.7135   16.346   3.5533   14.479   4.2030   69.254   7.6401   64.894   9.6441 4.359093 12.30366 
1 1 1    9   13   23 o   94.823   4.9545   30.584   3.1363   30.415   4.2077   30.795   4.7046   94.597   6.6233   95.049   7.3703 -0.4519653 9.909064 
1 1 1    9   13   24 o   65.563   5.0469   14.774   2.1989   17.054   3.0928   12.444   3.1269   70.804   6.5042   60.323   7.7187 10.48120 10.09377 
1 1 1    9   13   25 o   94.881   6.0755   29.404   3.7183   37.253   6.4424   25.484   4.5532  103.655   9.2547   86.108   7.8737 17.54758 12.15090 
1 1 1    9   13   26 o  140.845   5.0709   68.515   4.3016   66.669   8.0628   69.249   5.0859  138.872   8.6452  142.817   5.3026 -3.944427 10.14190 
1 1 1    9   13   27 o   45.568   6.1842   7.3128   1.8486   6.0327   2.5342   8.7687   2.7026   40.779   9.4399   50.356   7.9915 -9.577122 12.36836 
1 1 1    9   13   28 o   60.966   5.0421   13.042   2.0054   16.565   2.8428   9.5536   2.8293   69.524   6.0887   52.409   8.0387 17.11574 10.08429 
1 1 1    9   14    0 o  152.192   4.7311   78.109   4.8250   0.0000   0.0000   78.109   4.8250  152.192   4.7311  152.192   4.7311 -0.000000 0.000000 
1 1 1    9   14    1 o  139.895   4.5319   66.094   3.7944   66.148   4.4531   65.951   7.2496  140.161   4.7309  139.630   7.7312 0.5308838 9.063775 
1 1 1    9   14    2 o   44.194   7.5804   7.1007   1.7944   7.3645   1.9558   5.6974   4.5111   46.720   6.2333   41.668   13.820 5.052074 15.16084 
1 1 1    9   14    3 o  174.071   4.3765  104.663   4.2311  106.660   4.8127   97.866   8.8789  178.049   4.0249  170.093   7.7728 7.955750 8.753091 
1 1 1    9   14    4 o  232.248   4.4202  180.752   5.7787  179.725   6.5667  184.279   12.166  231.097   4.2312  233.400   7.7620 -2.302673 8.840314 
1 1 1    9   14    5 o   39.869   7.2113   6.5940   1.7435   7.4950   1.8987   1.7499   4.4024   47.136   5.9980   32.601   13.116 14.53538 14.42257 
1 1 1    9   14    6 o  174.272   4.3182  104.067   4.1940  105.355   4.7686   99.667   8.8132  176.939   4.0131  171.605   7.6473 5.334091 8.636331 
1 1 1    9   14    7 o  203.402   4.3545  140.990   4.9736  142.126   5.6658  137.176   10.384  205.497   4.1054  201.308   7.6806 4.188629 8.709015 
1 1 1    9   14    8 o  205.937   4.5087  141.242   5.6852  138.532   6.7400  147.926   10.585  202.782   4.9492  209.092   7.5379 -6.309845 9.017430 
1 1 1    9   14    9 o  232.788   3.6567  182.632   5.7166  182.042   8.0680  183.226   8.1011  232.411   5.1691  233.165   5.1736 -0.7535553 7.313388 
1 1 1    9   14   10 f  192.141   3.4758  124.379   4.4825  130.383   6.3984  118.592   6.2815  196.703   4.8436  187.579   4.9864 9.124542 6.951594 
1 1 1    9   14   11 o  128.523   4.5348   54.900   3.4682   53.816   4.0367   57.955   6.7776  126.348   4.7574  130.697   7.7218 -4.349220 9.069682 
1 1 1    9   14   12 o  188.964   5.4132  121.017   6.8679  122.799   9.8421  119.325   9.5883  190.309   7.7008  187.619   7.6098 2.689758 10.82640 
1 1 1    9   14   13 o  201.841   5.5781  138.480   7.5530  131.524   10.703  145.379   10.660  196.726   8.1014  206.956   7.6699 -10.23077 11.15614 
1 1 1    9   14   14 o  150.789   3.9574   78.354   3.8982   69.266   6.0577   84.778   5.0928  143.050   6.3056  158.528   4.7836 -15.47791 7.914776 
1 1 1    9   14   15 o   46.758   5.6883   7.8592   1.6841   9.3303   2.2497   5.9836   2.5401   52.485   6.3825   41.031   9.4176 11.45374 11.37658 
1 1 1    9   14   16 o  112.762   3.5696   42.777   2.6977   40.701   3.6750   45.203   3.9727  109.813   4.9833  115.711   5.1123 -5.898117 7.139219 
1 1 1    9   14   17 o  103.340   3.6763   36.007   2.5350   35.342   3.3846   36.856   3.8260  102.291   4.9270  104.389   5.4575 -2.098297 7.352534 
1 1 1    9   14   18 o  151.417   3.5945   77.566   3.6471   79.824   5.0400   75.084   5.2841  153.768   4.8806  149.065   5.2784 4.702545 7.188971 
1 1 1    9   14   19 o   34.688   6.1833   4.3467   1.5256   6.2242   2.0956   2.2295   2.2254   42.112   7.6934   27.265   9.6822 14.84727 12.36666 
1 1 1    9   14   20 o  187.979   3.6232  119.488   4.5718  122.890   6.4359  116.023   6.4954  190.705   5.0252  185.253   5.2210 5.451187 7.246478 
1 1 1    9   14   21 o   48.777   7.4519   8.8571   2.3683   10.525   3.0409   6.2860   3.7757   55.507   8.1575   42.048   12.473 13.45879 14.90386 
1 1 1    9   14   22 o   38.804   7.6459   5.4734   2.1977   7.5405   2.9255   2.7960   3.3295   45.944   9.7815   31.663   11.754 14.28050 15.29190 
1 1 1    9   14   23 o   80.380   4.2581   21.936   2.2836   21.937   3.0607   21.935   3.4296   80.433   5.6662   80.327   6.3577 0.1062164 8.516175 
1 1 1    9   14   24 o   60.621   4.7316   12.638   1.9113   14.099   2.6645   11.090   2.7432   64.333   6.1672   56.910   7.1775 7.422501 9.463120 
1 1 1    9   14   25 o  152.862   4.7270   79.423   4.4563   78.788   5.3292   80.899   8.1260  152.370   5.2080  153.354   7.8902 -0.9845581 9.454016 
1 1 1    9   14   26 o   36.057   9.4846   3.9082   3.0318   4.2965   4.7226   3.6360   3.9543   37.481   13.982   34.634   12.819 2.847786 18.96924 
1 1 1    9   14   27 f   37.975   6.4374   5.2083   1.6669   7.2745   2.4211   3.3465   2.2982   45.062   8.3065   30.888   9.8370 14.17443 12.87489 
1 1 1    9   15    0 f   16.143   9.7412   0.8537   1.9288   0.0000   0.0000   0.8537   1.9288   16.143   9.7412   16.143   9.7412 -0.000000 0.000000 
1 1 1    9   15    1 o  226.827   4.7118  176.476   6.5278  180.436   7.8076  167.277   11.899  231.414   5.0238  222.241   7.9727 9.172424 9.423529 
1 1 1    9   15    2 o  184.343   4.3661  116.435   4.4578  117.817   5.0556  111.606   9.4506  187.111   4.0233  181.576   7.7502 5.535019 8.732223 
1 1 1    9   15    3 o  124.059   4.4087   53.077   3.0404   54.000   3.4581   49.934   6.3817  126.672   4.0650  121.446   7.8246 5.226608 8.817496 
1 1 1    9   15    4 o  177.698   4.3927  107.747   4.2907  108.633   4.8476  104.542   9.2203  179.670   4.0175  175.725   7.8130 3.945602 8.785447 
1 1 1    9   15    5 o  377.558   5.6478  490.813   12.136  498.183   13.933  467.647   24.703  384.415   5.3972  370.701   9.9228 13.71381 11.29565 
1 1 1    9   15    6 o  317.349   5.2903  341.570   10.444  342.771   12.606  338.939   18.653  318.717   5.8895  315.982   8.7900 2.734955 10.58060 
1 1 1    9   15    7 o   65.718   6.3265   14.928   2.0371   14.951   2.2424   14.819   4.8727   66.599   5.0138   64.838   11.617 1.760628 12.65295 
1 1 1    9   15    8 o   90.091   5.0361   25.723   2.5781   24.307   2.9103   30.887   5.5566   84.891   5.1048   95.291   8.6828 -10.40041 10.07225 
1 1 1    9   15    9 o   40.022   7.6901   6.0468   1.9797   6.7152   2.2537   3.7884   4.1427   43.827   7.9497   36.217   13.166 7.610004 15.38027 
1 1 1    9   15   10 o  145.115   3.3246   70.978   3.2396   71.528   4.5559   70.416   4.6075  145.688   4.6565  144.542   4.7466 1.146851 6.649245 
1 1 1    9   15   11 o  158.081   3.3433   84.194   3.5478   81.473   4.9295   87.118   5.1099  155.435   4.7224  160.728   4.7340 -5.292847 6.686696 
1 1 1    9   15   12 o  201.551   4.4960  133.319   5.5512  127.629   6.5503  147.821   10.457  194.463   5.0157  208.639   7.4632 -14.17659 8.992001 
1 1 1    9   15   13 o   62.044   8.1262   13.843   3.2518   11.135   4.8245   16.098   4.4021   55.511   13.144   68.577   9.5585 -13.06613 16.25238 
1 1 1    9   15   14 o  163.854   5.5698   91.503   6.1173   87.093   8.7726   95.677   8.5346  159.924   8.1682  167.784   7.5743 -7.859940 11.13951 
1 1 1    9   15   15 o  151.463   3.4403   77.669   3.4887   83.124   4.8791   71.962   4.9904  156.958   4.6288  145.967   5.0908 10.99158 6.880543 
1 1 1    9   15   16 o  100.520   3.6195   34.139   2.4413   34.104   3.3822   34.178   3.5274  100.479   5.0123  100.562   5.2231 -0.8319092E-01 7.239065 
1 1 1    9   15   17 f  127.739   3.5937   55.140   3.0820   56.418   4.3454   53.847   4.3719  129.240   5.0066  126.238   5.1569 3.001854 7.187471 
1 1 1    9   15   18 o  111.583   3.7149   41.832   2.7735   39.118   3.7309   45.185   4.1465  107.576   5.1642  115.590   5.3416 -8.014679 7.429794 
1 1 1    9   15   19 f   61.718   4.9223   12.998   1.9965   13.208   2.5835   12.687   3.1457   62.419   6.1632   61.016   7.6768 1.403461 9.844686 
1 1 1    9   15   20 o   82.684   5.2811   22.964   2.8903   21.458   3.7344   25.213   4.5645   79.426   7.0011   85.943   7.9085 -6.516769 10.56218 
1 1 1    9   15   21 o  155.966   4.6592   82.973   4.8634   86.542   6.7035   79.008   7.0667  159.615   6.2537  152.317   6.9083 7.297943 9.318475 
1 1 1    9   15   22 o   40.585   7.5380   5.3251   1.9329   4.4002   2.2807   7.6825   3.6412   35.136   9.4568   46.034   11.741 -10.89719 15.07594 
1 1 1    9   15   23 f   34.003   6.5744   4.3252   1.5854   5.3192   2.0039   2.6619   2.5922   38.651   7.9844   29.356   10.447 9.294802 13.14877 
1 1 1    9   15   24 f   37.953   6.4331   5.0236   1.5417   4.7096   1.8743   5.6802   2.7106   36.327   7.9072   39.579   10.150 -3.251415 12.86618 
1 1 1    9   15   25 o   69.942   4.5398   16.665   2.1083   16.244   2.7657   17.249   3.2573   68.981   5.9701   70.903   6.8408 -1.921608 9.079582 
1 1 1    9   15   26 o   91.608   6.7370   29.036   4.0760   37.463   6.1904   22.586   5.4156  103.401   8.9146   79.815   10.103 23.58578 13.47400 
1 1 1    9   16    0 o  373.302   8.8920  471.775   22.263   0.0000   0.0000  471.775   22.263  373.302   8.8920  373.302   8.8920 -0.000000 0.000000 
1 1 1    9   16    1 o  128.788   5.8368   56.011   5.0482   56.011   5.0482   0.0000   0.0000  128.788   5.8368  ?   ?       ?      ? 
1 1 1    9   16    2 o  222.216   4.6119  167.120   6.2924  167.288   7.5124  166.724   11.519  222.728   5.0224  221.704   7.7365 1.023590 9.223739 
1 1 1    9   16    3 o  136.282   4.3519   57.991   3.5501   52.888   4.0915   73.538   7.1409  125.243   4.8645  147.321   7.2176 -22.07774 8.703879 
1 1 1    9   16    4 o  158.170   4.4104   81.687   4.1910   78.328   4.8829   91.086   8.1676  152.428   4.7700  163.912   7.4198 -11.48422 8.820794 
1 1 1    9   16    5 o  150.452   4.4498   79.048   3.6021   80.861   4.0554   72.272   7.8411  154.982   3.8964  145.921   8.0014 9.060791 8.899634 
1 1 1    9   16    6 o  175.314   4.4478  108.205   4.2526  111.563   4.8210   96.428   9.0276  182.044   3.9434  168.584   7.9738 13.45961 8.895597 
1 1 1    9   16    7 o  200.192   4.4290  138.465   4.9140  140.881   5.5833  130.162   10.351  204.540   4.0646  195.844   7.8705 8.696167 8.858040 
1 1 1    9   16    8 o  222.313   4.4794  169.327   5.5627  171.059   6.3280  163.438   11.668  225.326   4.1818  219.299   7.9229 6.026947 8.958746 
1 1 1    9   16    9 o  133.141   4.6197   59.460   3.5476   58.916   4.0728   61.173   7.2226  132.179   4.5881  134.104   8.0198 -1.924759 9.239449 
1 1 1    9   16   10 o  125.278   5.0615   54.916   3.5938   56.463   4.1339   50.129   7.2718  129.370   4.7580  121.186   8.9350 8.184723 10.12293 
1 1 1    9   16   11 o  143.929   3.4265   69.785   3.3089   66.164   4.5728   73.765   4.7940  140.014   4.8632  147.844   4.8284 -7.830170 6.852983 
1 1 1    9   16   12 f  104.037   3.4640   36.495   2.4190   35.585   3.3549   37.481   3.4910  102.691   4.8647  105.383   4.9328 -2.692474 6.927999 
1 1 1    9   16   13 o   82.697   4.3697   22.906   2.3740   21.981   3.0289   24.379   3.8225   80.621   5.5943   84.772   6.7143 -4.151466 8.739493 
1 1 1    9   16   14 o   73.892   7.5012   19.002   3.6846   16.466   5.3178   21.344   5.1101   68.937   11.486   78.847   9.6505 -9.909843 15.00239 
1 1 1    9   16   15 o   43.005   9.6056   6.2391   3.1374   8.1950   4.6693   4.6292   4.2362   47.776   13.788   38.233   13.378 9.542885 19.21112 
1 1 1    9   16   16 o   29.768   6.4424   2.9061   1.3516   2.5528   1.6602   3.6008   2.3279   27.271   8.3123   32.265   9.8450 -4.993769 12.88481 
1 1 1    9   16   17 o   89.563   3.7620   27.439   2.2362   30.470   3.0610   23.971   3.2746   94.986   4.7986   84.140   5.7951 10.84647 7.523926 
1 1 1    9   16   18 o   98.322   3.9047   33.149   2.5430   36.695   3.4554   28.960   3.7560  104.211   4.9374   92.433   6.0507 11.77718 7.809488 
1 1 1    9   16   19 o  132.121   3.9646   59.261   3.4926   57.850   5.2271   60.400   4.6943  130.623   5.9587  133.619   5.2313 -2.995682 7.929211 
1 1 1    9   16   20 f  100.541   4.8275   34.773   3.2017   36.470   4.2170   32.463   4.9196  103.620   6.0600   97.462   7.5163 6.158058 9.654965 
1 1 1    9   16   21 o  100.423   4.8008   33.212   3.1679   29.193   4.0057   39.923   5.1760   92.651   6.4378  108.195   7.1235 -15.54382 9.601578 
1 1 1    9   16   22 o   51.137   4.5783   8.9284   1.5691   9.6421   2.2312   8.2301   2.2070   53.188   6.2466   49.086   6.6951 4.102509 9.156647 
1 1 1    9   16   23 o  113.843   5.3438   43.640   3.5630   46.468   7.1313   42.699   4.1132  115.616   9.1845  112.069   5.4651 3.547668 10.68754 
1 1 1    9   16   24 o   94.107   5.9911   32.607   3.2587   26.866   6.1851   34.813   3.8339   87.158   10.567  101.056   5.6492 -13.89799 11.98218 
1 1 1    9   16   25 o   98.731   5.5424   32.202   3.2043   37.343   6.5330   30.573   3.6769  102.923   9.4516   94.539   5.7914 8.383202 11.08482 
1 1 1    9   17    0 o  134.502   4.7588   61.104   4.2864   0.0000   0.0000   61.104   4.2864  134.502   4.7588  134.502   4.7588 -0.000000 0.000000 
1 1 1    9   17    1 o   61.648   7.0984   14.357   2.2703   15.220   2.5759   11.352   4.8056   67.116   5.7149   56.180   12.996 10.93663 14.19680 
1 1 1    9   17    2 o   80.614   5.3461   19.999   2.4655   18.341   2.7781   26.149   5.3501   73.681   5.6143   87.547   9.0996 -13.86634 10.69223 
1 1 1    9   17    3 o  132.683   4.5999   59.362   4.0988   59.362   4.0988   0.0000   0.0000  132.683   4.5999  ?   ?       ?      ? 
1 1 1    9   17    4 o   94.658   4.9091   30.233   3.1207   30.233   3.1207   0.0000   0.0000   94.658   4.9091  ?   ?       ?      ? 
1 1 1    9   17    5 o  127.418   4.5348   54.743   3.8804   54.743   3.8804   0.0000   0.0000  127.418   4.5348  ?   ?       ?      ? 
1 1 1    9   17    6 f  120.306   4.3507   48.790   3.5151   48.790   3.5151   0.0000   0.0000  120.306   4.3507  ?   ?       ?      ? 
1 1 1    9   17    7 o   81.535   4.7723   22.430   2.6131   22.430   2.6131   0.0000   0.0000   81.535   4.7723  ?   ?       ?      ? 
1 1 1    9   17    8 f  250.628   4.6214  211.897   7.7785  211.897   7.7785   0.0000   0.0000  250.628   4.6214  ?   ?       ?      ? 
1 1 1    9   17    9 o  133.584   3.9907   60.120   3.5801   60.120   3.5801   0.0000   0.0000  133.584   3.9907  ?   ?       ?      ? 
1 1 1    9   17   10 o  155.573   4.8894   82.872   4.3703   83.609   5.0315   80.610   8.8195  157.411   4.7596  153.736   8.5424 3.675934 9.778852 
1 1 1    9   17   11 o   96.539   3.5395   31.422   2.2916   29.237   3.1677   33.822   3.3192   93.016   5.0709  100.062   4.9395 -7.045418 7.079029 
1 1 1    9   17   12 o  165.881   3.3975   92.965   3.7815   95.292   5.2829   90.519   5.4153  168.034   4.6815  163.728   4.9250 4.306015 6.794992 
1 1 1    9   17   13 o  103.822   3.5335   36.211   2.4543   34.293   3.3007   38.583   3.6706  100.778   4.8770  106.866   5.1145 -6.087440 7.067039 
1 1 1    9   17   14 o  110.864   3.5699   41.571   2.6556   42.831   3.7185   40.258   3.7938  112.599   4.9175  109.129   5.1765 3.470009 7.139881 
1 1 1    9   17   15 o  174.007   7.8312  103.228   9.1514   0.0000   0.0000  103.228   9.1514  ?   ?   174.007   7.8312      ?      ? 
1 1 1    9   17   16 o   69.355   7.2681   18.671   2.6120   13.706   5.3464   20.228   2.9935   61.421   13.343   77.288   5.7674 -15.86706 14.53625 
1 1 1    9   17   17 o  129.088   3.4981   56.535   3.0188   59.196   4.1409   53.517   4.4102  132.390   4.6575  125.786   5.2208 6.604340 6.996297 
1 1 1    9   17   18 o  165.329   3.9026   91.981   4.2636   96.141   6.7162   89.173   5.5182  168.320   5.9415  162.338   5.0615 5.981262 7.805137 
1 1 1    9   17   19 o  175.692   4.6528  104.358   5.4641   98.764   7.3126  111.429   8.2218  170.459   6.3879  180.925   6.7667 -10.46608 9.305560 
1 1 1    9   17   20 o   60.200   9.7047   12.597   3.9235   0.0000   0.0000   12.597   3.9235  ?   ?    60.200   9.7047      ?      ? 
1 1 1    9   17   21 o   47.910   9.5392   8.5380   3.1971   7.7811   4.8713   9.1107   4.2375   46.146   14.269   49.674   12.664 -3.528336 19.07841 
1 1 1    9   17   22 o   71.106   6.5453   16.402   2.6580   20.039   5.6840   15.384   3.0071   75.180   11.258   67.032   6.6799 8.148048 13.09056 
1 1 1    9   17   23 o  149.175   4.9741   75.107   4.3727   79.598   8.6602   73.570   5.0658  151.281   8.5242  147.070   5.1290 4.211380 9.948263 
1 1 1    9   17   24 o  169.278   5.0503   98.892   5.1476   99.352   9.7192   98.713   6.0687  168.473   8.5902  170.082   5.3131 -1.608673 10.10054 
1 1 1    9   18    0 o  122.548   8.1682   51.454   6.6539   0.0000   0.0000   51.454   6.6539  122.548   8.1682  122.548   8.1682 -0.000000 0.000000 
1 1 1    9   18    1 o   84.509   5.2681   23.205   2.5747   22.239   2.9385   26.398   5.3425   81.127   5.3934   87.891   9.0511 -6.764183 10.53622 
1 1 1    9   18    2 o  144.031   4.6367   71.603   3.9202   73.057   4.5751   67.589   7.6033  147.163   4.6293  140.899   8.0353 6.264145 9.273461 
1 1 1    9   18    3 o  135.697   4.2690   60.257   3.1694   58.828   3.5475   65.912   7.0556  132.135   3.9977  139.259   7.5442 -7.123749 8.537982 
1 1 1    9   18    4 o  140.649   4.2559   64.114   3.2634   62.211   3.6431   71.842   7.3412  135.887   3.9921  145.412   7.5175 -9.524673 8.511746 
1 1 1    9   18    5 o   26.781   7.5332   1.3127   1.4278   1.2265   1.5204   1.9556   4.1534   21.475   7.9488   32.088   12.799 -10.61307 15.06633 
1 1 1    9   18    6 o   89.302   5.0002   25.520   2.1601   24.872   2.3347   29.373   5.6928   85.912   4.0466   92.693   9.1451 -6.781517 10.00038 
1 1 1    9   18    7 o   49.014   7.0202   9.3413   1.5899   9.7282   1.7158   6.9922   4.2279   53.680   4.7595   44.347   13.209 9.333424 14.04033 
1 1 1    9   18    8 o  104.083   4.7919   35.114   2.4634   34.350   2.6775   39.327   6.2875  100.948   3.9494  107.217   8.7321 -6.268723 9.583746 
1 1 1    9   18    9 o  193.137   4.4707  123.573   4.6483  121.711   5.1842  131.208   10.498  190.025   4.0624  196.248   7.9653 -6.222641 8.941431 
1 1 1    9   18   10 o   46.235   7.8673   8.6646   1.8279   9.2107   1.9534   4.8209   5.1829   52.187   5.5737   40.282   14.714 11.90528 15.73466 
1 1 1    9   18   11 o  270.360   7.0697  248.484   12.836  248.484   12.836   0.0000   0.0000  270.360   7.0697  ?   ?       ?      ? 
1 1 1    9   18   12 o  133.452   4.1240   60.747   3.6687   66.207   5.0571   54.681   5.3302  139.912   5.3821  126.992   6.2499 12.91942 8.247949 
1 1 1    9   18   13 o   81.770   4.5085   22.003   2.4223   19.628   3.0644   25.958   3.9546   76.113   5.9952   87.428   6.7353 -11.31554 9.016969 
1 1 1    9   18   14 o  205.276   4.5900  142.893   6.3128  141.151   8.6133  144.914   9.2790  203.994   6.2873  206.559   6.6890 -2.564560 9.180033 
1 1 1    9   18   15 o   66.061   5.0710   14.131   2.1177   12.853   2.5445   17.013   3.8200   61.556   6.1551   70.567   8.0607 -9.010544 10.14197 
1 1 1    9   18   16 o   74.996   13.638   20.436   6.6156   20.436   6.6156   0.0000   0.0000   74.996   13.638  ?   ?       ?      ? 
1 1 1    9   18   17 o   76.446   6.9414   19.916   3.5636   0.0000   0.0000   19.916   3.5636  ?   ?    76.446   6.9414      ?      ? 
1 1 1    9   18   18 f   75.742   7.1812   19.595   3.6528   0.0000   0.0000   19.595   3.6528  ?   ?    75.742   7.1812      ?      ? 
1 1 1    9   18   19 o  119.754   6.8108   49.008   5.4775   0.0000   0.0000   49.008   5.4775  ?   ?   119.754   6.8108      ?      ? 
1 1 1    9   18   20 o   54.307   7.9181   13.074   2.2187   6.5384   5.1833   14.540   2.4550   43.232   14.816   65.382   5.5912 -22.14994 15.83622 
1 1 1    9   18   21 o   99.021   5.8890   35.417   3.2686   31.262   6.6205   36.756   3.7586   94.116   10.475  103.925   5.3854 -9.809166 11.77794 
1 1 1    9   18   22 o   84.163   5.3598   24.248   2.6985   25.088   5.1859   23.936   3.1600   84.593   9.1286   83.734   5.6194 0.8586960 10.71957 
1 1 1    9   19    0 f   46.894   7.9423   8.0374   2.2858   0.0000   0.0000   8.0374   2.2858   46.894   7.9423   46.894   7.9423 -0.000000 0.000000 
1 1 1    9   19    1 o   79.877   5.6421   21.996   2.5309   22.205   2.8862   21.303   5.2652   81.043   5.3030   78.711   9.9606 2.331963 11.28430 
1 1 1    9   19    2 o  111.004   4.6864   38.244   2.9447   35.509   3.3089   48.656   6.4561  102.552   4.8046  119.456   8.0476 -16.90414 9.372737 
1 1 1    9   19    3 f   35.543   7.7592   3.8121   1.5392   3.6481   1.6499   4.9123   4.2742   32.106   7.7419   38.980   13.449 -6.874123 15.51841 
1 1 1    9   19    4 f   54.090   7.3100   9.5393   1.7268   9.3133   1.8366   11.261   5.0695   52.503   5.2088   55.678   13.661 -3.174313 14.61998 
1 1 1    9   19    5 o   20.508   6.6761  -0.5219   0.8463  -0.5925   0.8656   1.0048   4.0226   11.223   5.1314   29.793   12.327 -18.57019 13.35226 
1 1 1    9   19    6 o   59.771   6.1828   11.583   1.6128   11.308   1.7219   13.547   4.6039   57.898   4.4283   61.643   11.545 -3.744835 12.36551 
1 1 1    9   19    7 f   50.917   7.1456   8.4744   1.5035   8.3148   1.5848   9.9127   4.7575   49.624   4.7554   52.210   13.477 -2.585732 14.29120 
1 1 1    9   19    8 o   31.105   8.2673   1.5864   1.1834   1.3980   1.2141   5.1738   5.2976   21.080   7.1710   41.130   14.899 -20.04918 16.53468 
1 1 1    9   19    9 o  107.668   5.0478   35.604   2.5050   34.293   2.6749   44.951   7.1428  100.862   3.9490  114.474   9.2911 -13.61200 10.09552 
1 1 1    9   19   10 o   32.502   7.9996   2.5161   1.3036   2.3516   1.3543   4.5866   4.8057   25.966   7.4046   39.038   14.183 -13.07129 15.99920 
1 1 1    9   19   11 o   59.112   6.5309   10.144   1.8053   9.3717   1.9340   15.376   5.0323   52.629   5.4718   65.594   11.860 -12.96458 13.06171 
1 1 1    9   19   12 o  202.859   5.8197  140.580   7.8987  141.439   11.700  139.861   10.706  203.278   8.5707  202.440   7.8751 0.8375702 11.63937 
1 1 1    9   19   13 o  125.724   5.2672   52.091   3.6065   57.017   8.0676   50.861   4.0318  128.778   9.3285  122.670   4.8940 6.108749 10.53431 
1 1 1    9   19   14 o  115.939   5.4611   44.274   3.4111   48.864   7.7522   43.172   3.7986  118.923   9.7066  112.955   5.0076 5.968468 10.92221 
1 1 1    9   19   15 o   84.149   6.2738   21.545   2.8455   29.342   6.7585   19.865   3.1371   91.815   10.961   76.482   6.1077 15.33338 12.54760 
1 1 1    9   19   16 o  123.410   5.0950   51.586   4.2226   0.0000   0.0000   51.586   4.2226  ?   ?   123.410   5.0950      ?      ? 
1 1 1    9   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   19   18 o   67.943   7.7448   15.873   3.5338   0.0000   0.0000   15.873   3.5338  ?   ?    67.943   7.7448      ?      ? 
1 1 1    9   19   19 f   89.858   4.2168   27.331   2.5447   0.0000   0.0000   27.331   2.5447  ?   ?    89.858   4.2168      ?      ? 
1 1 1    9   19   20 o   63.895   5.8172   13.941   2.4962   0.0000   0.0000   13.941   2.4962  ?   ?    63.895   5.8172      ?      ? 
1 1 1    9   19   21 o   62.988   6.0940   13.606   2.5778   0.0000   0.0000   13.606   2.5778  ?   ?    62.988   6.0940      ?      ? 
1 1 1    9   20    0 o  157.402   4.6908   83.642   4.9485   0.0000   0.0000   83.642   4.9485  157.402   4.6908  157.402   4.6908 -0.000000 0.000000 
1 1 1    9   20    1 o   75.527   3.7619   19.116   1.8983   17.610   2.5326   21.047   2.8677   72.173   5.2251   78.881   5.4134 -6.707863 7.523734 
1 1 1    9   20    2 o   32.076   8.4868   2.3542   1.5872   2.2279   1.6613   3.6742   5.3727   25.895   8.3760   38.258   14.763 -12.36371 16.97357 
1 1 1    9   20    3 o   58.745   7.7014   12.893   2.7881   14.704   3.5031   9.7629   4.6053   65.659   7.9445   51.831   13.196 13.82827 15.40283 
1 1 1    9   20    4 o   86.244   5.9026   25.712   3.1797   26.268   3.8717   24.560   5.5731   87.977   6.5531   84.512   9.8193 3.464432 11.80516 
1 1 1    9   20    5 o  137.013   4.9087   64.641   4.2220   66.283   5.1671   61.343   7.3232  139.971   5.4969  134.056   8.1343 5.914169 9.817489 
1 1 1    9   20    6 o  266.326   5.0363  234.987   8.4934  223.329   10.294  259.844   15.032  256.746   5.9702  275.905   8.1126 -19.15930 10.07261 
1 1 1    9   20    7 o   71.285   7.7234   17.322   3.6974   17.322   3.6974   0.0000   0.0000   71.285   7.7234  ?   ?       ?      ? 
1 1 1    9   20    8 o  187.072   4.8876  115.932   5.6896  111.157   6.7988  127.090   10.393  181.208   5.5868  192.936   8.0213 -11.72754 9.775185 
1 1 1    9   20    9 o  168.240   4.8471   91.765   5.0847   84.897   6.0476  108.331   9.3923  158.324   5.6878  178.155   7.8502 -19.83141 9.694107 
1 1 1    9   20   10 o  195.211   4.7750  127.286   5.9487  122.471   7.2869  136.907   10.300  190.122   5.7071  200.300   7.6572 -10.17781 9.550056 
1 1 1    9   20   11 o   62.265   7.0391   12.880   2.6166   11.915   3.0759   15.407   4.9775   59.031   7.7588   65.500   11.747 -6.469303 14.07823 
1 1 1    9   20   12 o   70.255   7.5433   16.340   2.4366   19.013   6.5109   15.905   2.6276   72.036   13.963   68.474   5.7139 3.562134 15.08652 
1 1 1    9   20   13 o  194.595   5.0678  131.545   5.8453  123.799   11.147  134.483   6.8649  189.849   8.7426  199.342   5.1279 -9.492859 10.13554 
1 1 1    9   20   14 o  131.061   4.8999   54.749   3.0657   64.614   8.2430   53.165   3.3026  136.654   8.9819  125.467   3.9195 11.18774 9.799829 
1 1 1    9   20   15 o  192.777   4.6760  125.821   6.0538   0.0000   0.0000  125.821   6.0538  ?   ?   192.777   4.6760      ?      ? 
1 1 1    9   20   16 f  174.225   6.4644  103.669   7.5636   0.0000   0.0000  103.669   7.5636  ?   ?   174.225   6.4644      ?      ? 
1 1 1    9   20   17 o   82.523   7.2651   23.413   4.0263   0.0000   0.0000   23.413   4.0263  ?   ?    82.523   7.2651      ?      ? 
1 1 1    9   20   18 o   86.755   6.6224   26.005   2.9021   26.904   7.0081   25.819   3.1884   86.458   12.070   87.052   5.4538 -0.5939789 13.24484 
1 1 1    9   20   19 o  133.243   5.2073   62.743   3.4183   59.403   8.3467   63.417   3.7469  129.699   9.5827  136.788   4.0788 -7.089157 10.41463 
1 1 1    9   21    0 o   38.965   5.4352   5.4056   1.3431   0.0000   0.0000   5.4056   1.3431   38.965   5.4352   38.965   5.4352 -0.000000 0.000000 
1 1 1    9   21    1 o   85.044   2.6206   24.108   1.4885   21.653   1.9857   27.257   2.2487   80.157   3.6888   89.932   3.7234 -9.774269 5.241204 
1 1 1    9   21    2 o  113.828   4.6995   40.885   3.0334   50.039   6.5805   38.416   3.4182  121.020   8.0967  106.637   4.7731 14.38350 9.398927 
1 1 1    9   21    3 o   73.033   4.6570   18.365   2.0441   17.557   3.8321   18.687   2.4166   71.700   7.9583   74.366   4.8389 -2.666046 9.313950 
1 1 1    9   21    4 o   84.258   4.3031   24.128   2.2419   23.953   4.0471   24.205   2.6927   83.872   7.1852   84.645   4.7370 -0.7730255 8.606154 
1 1 1    9   21    5 o  237.967   5.0935  194.570   7.6473  197.969   9.3842  187.852   13.195  241.690   5.7816  234.245   8.3875 7.445267 10.18708 
1 1 1    9   21    6 o   48.635   8.9045   8.0662   2.9633   5.4143   3.8124   12.114   4.7100   39.520   12.679   57.749   12.507 -18.22920 17.80900 
1 1 1    9   21    7 o  119.640   3.9842   47.759   3.1285   52.111   5.0745   45.090   3.9735  123.867   6.1002  115.413   5.1265 8.453094 7.968305 
1 1 1    9   21    8 o  137.477   3.7823   63.037   3.4524   70.566   5.3977   57.826   4.4912  144.262   5.5713  130.691   5.1171 13.57150 7.564661 
1 1 1    9   21    9 o   46.422   6.3845   7.0757   1.8009   9.3633   3.3083   6.1124   2.1469   51.235   9.9737   41.608   7.9733 9.626965 12.76903 
1 1 1    9   21   10 o   60.338   5.6709   13.358   2.0250   10.676   3.4926   14.715   2.4855   54.800   9.8526   65.877   5.6180 -11.07700 11.34179 
1 1 1    9   21   11 o   71.183   4.8439   15.909   2.1522   21.260   4.0422   13.792   2.5425   78.703   7.6477   63.663   5.9468 15.03983 9.687748 
1 1 1    9   21   12 o   84.205   4.6453   24.927   2.4423   22.109   4.1932   26.373   3.0046   80.220   7.7834   88.191   5.0731 -7.971344 9.290685 
1 1 1    9   21   13 o  157.052   5.0569   81.837   4.6258   89.861   9.4098   79.280   5.3120  161.241   8.6899  152.863   5.1744 8.377518 10.11378 
1 1 1    9   21   14 o  106.905   6.3489   39.043   4.5582   0.0000   0.0000   39.043   4.5582  ?   ?   106.905   6.3489      ?      ? 
1 1 1    9   21   15 o   98.106   4.5227   32.627   2.9798   0.0000   0.0000   32.627   2.9798  ?   ?    98.106   4.5227      ?      ? 
1 1 1    9   21   16 f   34.492   10.587   4.2609   2.6873   0.0000   0.0000   4.2609   2.6873  ?   ?    34.492   10.587      ?      ? 
1 1 1    9   21   17 o   30.399   8.8260   1.2551   1.9683   4.1111   5.7757   0.8798   2.0936   38.457   15.170   22.342   9.0251 16.11507 17.65194 
1 1 1    9   22    0 o  101.240   3.7698   34.633   2.5550   0.0000   0.0000   34.633   2.5550  101.240   3.7698  101.240   3.7698 -0.000000 0.000000 
1 1 1    9   22    1 o  156.549   4.4552   81.192   3.5021   86.463   8.6510   80.158   3.8300  158.909   8.1064  154.190   3.6987 4.719330 8.910321 
1 1 1    9   22    2 f  186.009   4.5630  115.484   5.0350  122.219   9.8857  113.125   5.8507  189.087   7.7849  182.932   4.7624 6.154709 9.126081 
1 1 1    9   22    3 o  139.062   4.5436   64.863   3.6995   67.520   7.3816   63.972   4.2752  140.534   7.8213  137.591   4.6267 2.942856 9.087268 
1 1 1    9   22    4 o   66.944   5.1912   15.363   2.1382   15.115   3.8813   15.471   2.5620   66.336   8.7122   67.552   5.6474 -1.215996 10.38246 
1 1 1    9   22    5 o   80.801   4.5346   21.873   2.2890   23.151   4.1182   21.301   2.7535   82.297   7.4513   79.305   5.1701 2.992371 9.069262 
1 1 1    9   22    6 f   55.612   8.0607   11.814   2.8975   14.741   3.7879   7.6849   4.4987   65.381   8.6268   45.842   13.619 19.53939 16.12130 
1 1 1    9   22    7 f   69.449   4.9810   16.565   2.1439   16.354   3.8440   16.660   2.5829   68.870   8.3112   70.029   5.4922 -1.158768 9.961903 
1 1 1    9   22    8 o   28.008   7.3932   1.7043   1.6834   3.5809   3.3354   1.0628   1.9500   33.541   11.860   22.475   8.8310 11.06648 14.78636 
1 1 1    9   22    9 o   28.261   6.9734   2.5909   1.5794   1.2593   3.0548   3.0767   1.8452   26.948   10.896   29.575   8.7055 -2.627453 13.94679 
1 1 1    9   22   10 o   23.181   6.6831   0.0344   1.5108   2.5094   2.9621  -0.8359   1.7565   29.766   11.079   16.596   7.4767 13.16974 13.36617 
1 1 1    9   22   11 o   74.473   5.0301   19.747   2.2987   17.166   4.0430   20.980   2.7942   70.383   8.5534   78.564   5.2960 -8.180450 10.06026 
1 1 1    9   22   12 o   74.222   5.0239   19.507   2.3766   16.874   3.8809   21.088   3.0062   69.786   8.2808   78.658   5.6909 -8.871475 10.04779 
1 1 1    9   22   13 o   57.926   7.7750   12.157   2.7043   12.077   4.9533   12.191   3.2278   56.552   13.271   59.300   8.1052 -2.747776 15.55000 
1 1 1    9   22   14 o  135.563   6.6539   63.201   6.0577   0.0000   0.0000   63.201   6.0577  ?   ?   135.563   6.6539      ?      ? 
1 1 1    9   23    0 o   36.945   18.152   7.1483   5.3637   0.0000   0.0000   7.1483   5.3637   36.945   18.152   36.945   18.152 -0.000000 0.000000 
1 1 1    9   23    1 o  129.364   4.7161   53.192   2.7766   62.767   7.9046   51.844   2.9656  134.771   8.7335  123.956   3.5624 10.81524 9.432113 
1 1 1    9   23    2 f   51.484   6.6612   6.7279   1.6149   13.895   4.7118   5.7739   1.7190   61.807   11.782   41.162   6.2187 20.64517 13.32232 
1 1 1    9   23    3 o   69.700   5.5915   13.648   2.1056   22.424   5.1517   11.888   2.3071   80.290   9.5542   59.110   5.8119 21.18020 11.18305 
1 1 1    9   23    4 o   68.149   5.0195   16.337   2.0880   14.852   3.7568   17.001   2.5116   65.544   8.5348   70.754   5.2858 -5.209946 10.03907 
1 1 1    9   23    5 o  100.597   4.1469   34.343   2.7016   34.958   4.4701   33.989   3.3909  101.119   6.5826  100.076   5.0454 1.042870 8.293716 
1 1 1    9   23    6 f   36.677   9.2200   4.3747   2.9322   5.7441   3.7602   2.2502   4.6837   39.964   12.566   33.391   13.495 6.572338 18.44000 
1 1 1    9   23    7 f   75.504   4.7795   18.033   2.2926   24.395   4.1464   15.232   2.7515   84.221   7.3309   66.787   6.1345 17.43388 9.559028 
1 1 1    9   23    8 o   37.479   6.6770   5.7056   1.6286   2.5855   3.3998   6.6347   1.8553   30.912   11.790   44.046   6.2720 -13.13429 13.35406 
1 1 1    9   23    9 f  159.004   3.8012   86.333   3.9980   84.634   6.1791   87.556   5.2435  157.454   5.8435  160.554   4.8631 -3.099411 7.602393 
1 1 1    9   23   10 o   52.941   6.3426   11.044   1.9059   7.6058   3.4530   12.550   2.2856   45.244   11.376   60.639   5.6125 -15.39447 12.68513 
1 1 1    9   23   11 f   88.419   5.0910   24.768   2.6646   31.968   5.4635   22.521   3.0522   95.653   8.5051   81.186   5.5981 14.46636 10.18209 
1 1 1    9   24    0 o   78.343   13.636   23.176   6.5230   0.0000   0.0000   23.176   6.5230   78.343   13.636   78.343   13.636 -0.000000 0.000000 
1 1 1    9   24    1 o   37.669   9.8434   4.4804   3.3323   2.9266   5.1978   5.5647   4.3420   35.561   14.271   39.776   13.561 -4.215454 19.68682 
1 1 1    9   24    2 o   92.217   6.0784   26.786   2.1038   33.279   7.4921   26.230   2.1920   96.354   11.578   88.080   3.7058 8.274918 12.15677 
1 1 1    9   24    3 o   24.181   7.1686  -0.6503   1.3397   3.6598   3.9646  -1.2059   1.4234   34.572   12.828   13.790   6.4030 20.78164 14.33717 
1 1 1    9   24    4 o   34.449   7.1255   3.5573   1.5289   6.0679   3.2644   2.8519   1.7304   40.516   11.476   28.382   8.4496 12.13413 14.25104 
1 1 1    9   24    5 f   52.598   6.0610   9.6923   1.7660   10.031   3.6294   9.5872   2.0214   52.226   10.708   52.970   5.6825 -0.7438354 12.12197 
1 1 1    9   24    6 o   94.794   5.9320   30.038   3.5996   27.231   4.3847   35.840   6.3041   88.709   7.3600  100.880   9.3051 -12.17170 11.86402 
1 1 1    9   24    7 o  173.388   5.1619  103.395   5.6618  102.091   6.9179  106.040   9.8536  172.601   5.9681  174.174   8.4240 -1.573364 10.32386 
1 1 1   10    0    0 o  494.316   11.234  822.922   37.250   0.0000   0.0000  822.922   37.250  494.316   11.234  494.316   11.234 -0.000000 0.000000 
1 1 1   10    0    1 o  109.416   8.3531   40.961   6.0557   0.0000   0.0000   40.961   6.0557  109.416   8.3531  109.416   8.3531 -0.000000 0.000000 
1 1 1   10    0    2 o  306.310   8.3240  316.263   17.095   0.0000   0.0000  316.263   17.095  306.310   8.3240  306.310   8.3240 -0.000000 0.000000 
1 1 1   10    0    3 o  194.100   7.2844  127.202   9.4650   0.0000   0.0000  127.202   9.4650  194.100   7.2844  194.100   7.2844 -0.000000 0.000000 
1 1 1   10    0    4 o  170.783   5.2484   98.625   5.9931   98.780   8.5439   98.474   8.4087  170.908   7.4764  170.659   7.3680 -0.000000 0.000000 
1 1 1   10    0    5 o  205.089   5.2541  141.990   7.2148  140.532   10.191  143.454   10.215  204.025   7.4605  206.153   7.4001 -0.000000 0.000000 
1 1 1   10    0    6 o  301.388   5.8804  306.227   11.882  305.416   16.800  307.040   16.806  300.986   8.3257  301.790   8.3065 -0.000000 0.000000 
1 1 1   10    0    7 o   18.480   8.7195  -2.3076   3.0564   0.6919   4.3382  -5.2638   4.3068   21.964   13.855   14.995   10.591 -0.000000 0.000000 
1 1 1   10    0    8 o  328.944   6.1646  364.870   13.589  380.442   19.299  349.555   19.138  335.944   8.5667  321.944   8.8670 -0.000000 0.000000 
1 1 1   10    0    9 o  132.755   5.4675   59.713   4.8289   64.205   7.0408   55.723   6.6355  137.514   7.6788  127.996   7.7854 -0.000000 0.000000 
1 1 1   10    0   10 o  388.661   6.7900  510.013   17.694  497.416   25.018  522.622   25.030  383.824   9.7196  393.498   9.4839 -0.000000 0.000000 
1 1 1   10    0   11 o   44.465   11.082   9.0469   3.3207   5.4910   4.8019   12.306   4.5970   33.235   17.003   55.695   14.217 -0.000000 0.000000 
1 1 1   10    0   12 o  281.154   5.7667  266.699   10.866  272.779   15.479  260.791   15.258  284.326   8.1215  277.981   8.1891 -0.000000 0.000000 
1 1 1   10    0   13 o  128.073   5.6150   56.169   4.7555   50.169   6.8135   61.868   6.6403  121.168   8.4682  134.978   7.3757 -0.000000 0.000000 
1 1 1   10    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   17 o   45.234   10.483   8.6697   2.9200   11.873   4.4537   6.2545   3.8673   54.557   14.064   35.911   15.548 -0.000000 0.000000 
1 1 1   10    0   18 o  139.059   5.0976   65.206   4.7089   57.427   6.3823   74.500   6.9760  129.914   7.3694  148.203   7.0453 -0.000000 0.000000 
1 1 1   10    0   19 o   87.543   6.4157   26.823   3.6448   25.049   5.3207   28.391   5.0029   84.488   9.7101   90.598   8.3879 -0.000000 0.000000 
1 1 1   10    0   20 o   64.854   8.3902   15.469   3.1915   20.060   4.7856   11.792   4.2831   75.087   9.9836   54.622   13.487 -0.000000 0.000000 
1 1 1   10    0   21 o  105.338   5.1564   37.910   3.5668   37.643   4.7011   38.273   5.4753  105.039   6.7276  105.636   7.8163 -0.000000 0.000000 
1 1 1   10    0   22 o   67.279   6.8438   15.095   2.7185   19.494   5.0196   13.270   3.2337   73.522   10.863   61.036   8.3280 -0.000000 0.000000 
1 1 1   10    0   23 o   93.416   6.2067   30.217   3.7990   31.207   5.6702   29.410   5.1173   94.718   9.1074   92.115   8.4348 -0.000000 0.000000 
1 1 1   10    0   24 o   99.755   6.9213   33.667   4.3313   38.356   7.4857   31.307   5.3106  104.469   10.945   95.040   8.4755 -0.000000 0.000000 
1 1 1   10    0   25 o   56.477   10.765   13.751   3.4084   11.105   5.7926   15.152   4.2154   48.598   18.727   64.355   10.624 -0.000000 0.000000 
1 1 1   10    0   26 o   16.395   11.025  -1.3776   3.4573   0.0000   0.0000  -1.3776   3.4573   16.395   11.025   16.395   11.025 -0.000000 0.000000 
1 1 1   10    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   31 o   24.062   10.211   1.8703   3.0708   0.0009   4.3119   3.7943   4.3744   20.349   13.211   27.775   15.572 -0.000000 0.000000 
1 1 1   10    0   32 o   46.103   11.034   9.7518   3.3574   6.0202   4.6244   13.911   4.8824   33.587   16.794   58.618   14.317 -0.000000 0.000000 
1 1 1   10    1    0 f   56.094   8.3487   11.260   2.9400   0.0000   0.0000   11.260   2.9400   56.094   8.3487   56.094   8.3487 -0.000000 0.000000 
1 1 1   10    1    1 o  174.710   3.6414  102.708   4.2669  108.778   6.0353   96.641   6.0333  179.882   4.9959  169.538   5.2991 10.34445 7.282825 
1 1 1   10    1    2 o  115.625   5.3016   48.020   3.7537   53.829   4.6368   36.973   6.3940  126.522   5.4570  104.727   9.0911 21.79510 10.60319 
1 1 1   10    1    3 o  304.031   5.8686  311.386   11.973  294.618   16.794  328.718   17.074  295.689   8.4570  312.373   8.1388 -16.68430 11.73719 
1 1 1   10    1    4 o  372.781   4.6416  467.643   11.620  462.746   16.404  472.574   16.462  370.820   6.5872  374.742   6.5410 -3.922821 9.283124 
1 1 1   10    1    5 o  265.209   4.8484  237.910   8.1098  240.189   9.9203  233.318   14.081  267.244   5.5274  263.174   7.9671 4.070068 9.696783 
1 1 1   10    1    6 o  309.354   4.2009  321.913   8.7274  319.384   12.346  324.440   12.339  308.138   5.9659  310.572   5.9161 -2.434113 8.401893 
1 1 1   10    1    7 o  294.677   4.1046  292.056   8.1226  295.951   11.511  288.193   11.464  296.636   5.7781  292.718   5.8314 3.918457 8.209271 
1 1 1   10    1    8 o  217.439   3.7849  159.015   5.5252  159.406   7.7209  158.605   7.9100  217.717   5.2806  217.161   5.4238 0.5568390 7.569839 
1 1 1   10    1    9 o  187.318   3.6902  118.033   4.6396  123.226   6.5931  112.939   6.5302  191.406   5.1291  183.231   5.3068 8.174637 7.380420 
1 1 1   10    1   10 o  367.212   4.6298  454.291   11.417  447.911   16.123  460.707   16.168  364.619   6.5845  369.805   6.5103 -5.185242 9.259546 
1 1 1   10    1   11 o  278.057   4.0297  260.259   7.5248  259.141   10.644  261.376   10.640  277.459   5.7122  278.656   5.6855 -1.196869 8.059376 
1 1 1   10    1   12 o  276.931   4.0475  258.190   7.5244  248.992   10.620  267.461   10.662  271.967   5.8145  281.895   5.6321 -9.927979 8.094998 
1 1 1   10    1   13 o  147.985   5.1815   73.742   5.1442   70.459   7.0841   77.406   7.4823  144.509   7.2995  151.460   7.3560 -6.950958 10.36308 
1 1 1   10    1   14 o  210.795   5.2989  150.154   7.5006  149.853   10.530  150.463   10.687  210.590   7.4455  211.001   7.5416 -0.4109955 10.59770 
1 1 1   10    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   16 o  270.569   5.7828  248.130   10.494  233.303   14.831  262.995   14.850  262.400   8.4160  278.738   7.9331 -16.33789 11.56562 
1 1 1   10    1   17 o  112.138   5.0446   43.710   3.5043   39.207   6.1356   45.890   4.2692  107.584   8.4922  116.692   5.4477 -9.108772 10.08930 
1 1 1   10    1   18 o  114.954   3.9289   44.563   3.0321   44.456   4.3418   44.666   4.2362  114.812   5.6310  115.096   5.4806 -0.2840271 7.857806 
1 1 1   10    1   19 o  115.017   3.8558   44.601   2.9774   44.524   4.1574   44.682   4.2661  114.921   5.3868  115.113   5.5184 -0.1916504 7.711691 
1 1 1   10    1   20 o  100.561   4.8148   33.662   2.9770   32.844   3.5364   35.650   5.5154   98.656   5.3376  102.467   8.0150 -3.810623 9.629651 
1 1 1   10    1   21 o   98.658   4.7014   32.264   2.9048   31.136   3.4940   34.788   5.2271   96.049   5.4167  101.268   7.6859 -5.218468 9.402890 
1 1 1   10    1   22 f   30.008   8.7843   0.9589   2.8814   1.3409   4.2775   0.6415   3.8986   31.253   12.797   28.763   12.037 2.489883 17.56865 
1 1 1   10    1   23 o   32.061   8.7544   2.2236   2.7865  -0.3413   4.4059   3.9334   3.5972   28.732   12.430   35.389   12.331 -6.657627 17.50871 
1 1 1   10    1   24 o  169.741   6.4652   99.278   7.0542  100.641   8.8266   96.868   11.736  171.881   7.6466  167.602   10.427 4.279388 12.93039 
1 1 1   10    1   25 o   49.372   7.5727   9.0312   2.0025   7.6116   4.5936   9.3643   2.2251   46.183   13.771   52.560   6.3037 -6.376698 15.14543 
1 1 1   10    1   26 f   39.384   7.5908   5.5281   2.0639   5.8515   2.9473   5.2169   2.8910   40.448   10.689   38.320   10.781 2.128124 15.18161 
1 1 1   10    1   27 o   56.021   5.7452   10.749   2.1543   10.289   3.1335   11.162   2.9666   54.835   8.5091   57.207   7.7218 -2.372330 11.49047 
1 1 1   10    1   28 o   35.029   7.1533   4.4244   1.9229   1.8033   2.9924   6.2681   2.5097   28.172   10.977   41.886   9.1758 -13.71388 14.30661 
1 1 1   10    1   29 o   57.450   8.7228   12.124   3.2575   13.037   4.4338   11.053   4.8019   60.134   11.396   54.766   13.209 5.368359 17.44563 
1 1 1   10    1   30 o  144.669   5.6563   71.993   5.4729   72.192   8.1160   71.826   7.4115  144.696   8.3521  144.642   7.6299 0.5364990E-01 11.31250 
1 1 1   10    1   31 o  104.273   6.2034   37.170   4.3441   0.0000   0.0000   37.170   4.3441  ?   ?   104.273   6.2034      ?      ? 
1 1 1   10    1   32 o   44.042   9.7959   6.9888   3.2509   9.5503   5.0074   5.1226   4.2741   49.717   14.258   38.367   13.437 11.34984 19.59178 
1 1 1   10    2    0 o  137.540   5.3258   63.850   4.9026   0.0000   0.0000   63.850   4.9026  137.540   5.3258  137.540   5.3258 -0.000000 0.000000 
1 1 1   10    2    1 o  237.386   3.8245  189.473   6.0966  186.075   8.5802  192.938   8.6642  235.235   5.4313  239.537   5.3860 -4.301895 7.649025 
1 1 1   10    2    2 o  407.522   6.1306  568.323   15.701  585.179   19.247  534.798   27.144  416.972   6.8734  398.072   10.154 18.90067 12.26122 
1 1 1   10    2    3 o  203.700   5.1586  139.724   7.0510  140.213   9.7833  139.196   10.171  204.082   7.1381  203.318   7.4492 0.7643738 10.31717 
1 1 1   10    2    4 o  223.193   4.5742  166.199   6.4570  163.450   7.8689  171.864   11.297  220.470   5.3146  225.917   7.4463 -5.446884 9.148361 
1 1 1   10    2    5 f  269.267   3.9539  243.842   7.1500  242.993   10.102  244.694   10.121  268.797   5.5960  269.737   5.5874 -0.9396362 7.907872 
1 1 1   10    2    6 o  197.264   3.6588  130.809   4.8458  126.495   6.8044  135.249   6.9025  193.962   5.2237  200.566   5.1246 -6.604050 7.317668 
1 1 1   10    2    7 o   76.329   5.0203   19.708   2.5446   23.400   3.6346   16.159   3.5637   83.390   6.4901   69.267   7.6610 14.12275 10.04052 
1 1 1   10    2    8 o  436.929   6.3121  643.032   17.479  641.123   21.417  646.841   30.246  436.288   7.3097  437.571   10.293 -1.283051 12.62430 
1 1 1   10    2    9 o  232.607   3.9479  182.445   6.1407  177.664   9.0471  186.529   8.3620  229.750   5.8635  235.464   5.2880 -5.713928 7.895827 
1 1 1   10    2   10 o  185.699   3.6767  116.040   4.5849  117.912   6.4924  114.177   6.4756  187.196   5.1644  184.202   5.2347 2.993546 7.353464 
1 1 1   10    2   11 o  203.270   3.7152  139.008   5.0706  135.028   7.1245  143.093   7.2183  200.319   5.2959  206.221   5.2120 -5.902618 7.430477 
1 1 1   10    2   12 o  227.491   5.3316  174.346   8.1257  158.118   11.299  191.732   11.695  216.506   7.7707  238.475   7.3022 -21.96886 10.66329 
1 1 1   10    2   13 o  121.345   5.2889   49.282   4.2914   44.368   5.7718   55.357   6.4173  114.637   7.4971  128.053   7.4622 -13.41589 10.57786 
1 1 1   10    2   14 o  138.872   7.1538   65.141   6.6719   65.141   6.6719   0.0000   0.0000  138.872   7.1538  ?   ?       ?      ? 
1 1 1   10    2   15 o  109.189   5.7457   40.606   4.1789   37.774   6.1827   42.988   5.6701  105.598   8.7182  112.780   7.4863 -7.181503 11.49139 
1 1 1   10    2   16 o  164.949   5.3505   92.091   5.9163   85.198   8.3182   99.147   8.4165  158.660   7.8068  171.238   7.3188 -12.57788 10.70095 
1 1 1   10    2   17 o  158.698   5.3415   85.335   5.6684   75.853   7.9779   95.002   8.0554  149.720   7.9345  167.677   7.1535 -17.95709 10.68308 
1 1 1   10    2   18 o  149.801   5.3755   75.936   5.4061   76.337   7.7537   75.557   7.5415  150.172   7.6883  149.429   7.5150 0.7424927 10.75102 
1 1 1   10    2   19 o   28.523   7.7891   1.5986   2.2751  -2.8394   4.2437   3.3886   2.6951   24.773   11.340   32.272   10.681 -7.498474 15.57830 
1 1 1   10    2   20 o  163.657   3.7033   90.324   4.0685   86.719   5.6908   94.094   5.8189  160.311   5.2859  167.003   5.1882 -6.692642 7.406669 
1 1 1   10    2   21 o   90.998   4.2404   28.015   2.5841   30.668   3.6774   25.427   3.6319   95.282   5.7470   86.714   6.2367 8.568405 8.480807 
1 1 1   10    2   22 f  231.472   4.0721  181.480   6.3089  176.564   9.2357  185.780   8.6384  228.455   6.0197  234.489   5.4855 -6.034073 8.144194 
1 1 1   10    2   23 f  111.140   4.0148   41.757   2.9965   41.553   4.2441   41.959   4.2314  110.867   5.7003  111.414   5.6552 -0.5469360 8.029602 
1 1 1   10    2   24 o  115.537   4.2071   45.294   3.2558   46.510   4.4826   43.936   4.7366  117.223   5.6940  113.851   6.1950 3.372635 8.414295 
1 1 1   10    2   25 o  122.712   3.9396   50.967   3.2452   49.613   4.6117   52.296   4.5675  121.079   5.6715  124.344   5.4696 -3.265419 7.879259 
1 1 1   10    2   26 o   28.154   7.6530   1.8849   2.0392   2.1601   2.8612   1.6007   2.9070   28.817   10.857   27.492   10.789 1.324030 15.30591 
1 1 1   10    2   27 o   38.371   7.4516   5.2270   2.0246   3.7551   2.8651   6.6950   2.8614   33.498   11.009   43.244   10.045 -9.745941 14.90321 
1 1 1   10    2   28 o   62.882   8.1247   14.407   3.2803   16.471   4.3902   11.798   4.9356   69.072   9.4644   56.692   13.209 12.37978 16.24949 
1 1 1   10    2   29 o   83.825   6.7358   24.219   3.7807   22.574   5.1146   26.201   5.6138   80.729   9.4338   86.920   9.6171 -6.190552 13.47159 
1 1 1   10    2   30 o   41.994   8.5990   5.2917   2.3522   9.5798   4.6528   3.8196   2.7262   50.720   13.443   33.269   10.726 17.45123 17.19795 
1 1 1   10    2   31 o   71.103   8.0793   19.444   3.5174   12.803   5.3408   24.530   4.6743   58.096   13.879   84.110   8.2752 -26.01411 16.15869 
1 1 1   10    2   32 o   91.450   4.3553   28.346   2.6398   26.660   3.4252   30.811   4.1426   88.260   5.7788   94.640   6.5178 -6.380302 8.710692 
1 1 1   10    3    0 o   64.657   8.0735   14.703   3.3579   0.0000   0.0000   14.703   3.3579   64.657   8.0735   64.657   8.0735 -0.000000 0.000000 
1 1 1   10    3    1 f  175.079   3.5757  102.948   4.2017   98.384   5.8401  107.845   6.0498  171.059   5.0837  179.098   5.0299 -8.038544 7.151467 
1 1 1   10    3    2 o  216.178   4.5462  156.673   6.1904  155.590   7.5314  158.927   10.868  215.109   5.2134  217.247   7.4493 -2.138123 9.092453 
1 1 1   10    3    3 o  100.781   5.3180   35.090   3.2834   36.482   3.9537   31.996   5.8941  104.149   5.6527   97.413   9.0096 6.735283 10.63603 
1 1 1   10    3    4 o  426.819   6.3277  610.930   17.531  601.756   22.041  626.726   28.923  422.691   7.7645  430.946   9.9937 -8.254272 12.65545 
1 1 1   10    3    5 o  146.151   3.6365   71.461   3.5480   83.298   5.2049   61.186   4.8493  157.409   4.9237  134.894   5.3529 22.51469 7.273049 
1 1 1   10    3    6 f  205.047   3.6744  141.352   5.0592  144.481   7.1917  138.286   7.1185  207.295   5.1660  202.799   5.2268 4.495758 7.348900 
1 1 1   10    3    7 o  111.801   3.7766   41.850   2.8244   40.078   3.7987   44.041   4.2235  109.170   5.1814  114.431   5.4958 -5.261116 7.553185 
1 1 1   10    3    8 o  276.129   5.5150  261.138   9.0375  266.047   10.603  248.095   17.283  281.203   5.6144  271.055   9.4942 10.14795 11.03003 
1 1 1   10    3    9 o  178.449   4.4944  107.310   5.0724  107.420   6.2080  107.089   8.7978  178.678   5.1736  178.220   7.3506 0.4580688 8.988744 
1 1 1   10    3   10 o  181.305   6.9780  110.792   8.4964   0.0000   0.0000  110.792   8.4964  ?   ?   181.305   6.9780      ?      ? 
1 1 1   10    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   13 o  114.063   7.8971   43.973   6.0493   0.0000   0.0000   43.973   6.0493  ?   ?   114.063   7.8971      ?      ? 
1 1 1   10    3   14 o  225.814   4.7397  173.297   6.7254  168.758   11.735  175.517   8.2069  223.383   7.8225  228.244   5.3541 -4.861465 9.479348 
1 1 1   10    3   15 o  280.657   4.0872  265.498   7.7022  272.589   10.964  258.588   10.822  284.364   5.7413  276.950   5.8187 7.413696 8.174305 
1 1 1   10    3   16 o   81.121   4.4979   22.145   2.4362   19.009   3.3500   25.664   3.5491   75.026   6.6489   87.217   6.0594 -12.19080 8.995727 
1 1 1   10    3   17 o  131.124   5.4804   58.560   4.7901   54.022   7.0382   62.476   6.5379  126.287   8.2987  135.960   7.1603 -9.673080 10.96075 
1 1 1   10    3   18 o   83.182   6.5059   23.660   3.6045   21.918   5.3249   25.133   4.8969   80.266   9.8784   86.099   8.4690 -5.833176 13.01181 
1 1 1   10    3   19 o  106.006   3.9809   37.890   2.8321   39.894   4.0516   35.975   3.9603  108.752   5.5476  103.259   5.7109 5.492706 7.961749 
1 1 1   10    3   20 f   47.567   6.7031   7.9147   2.0624   6.8636   2.8002   9.1608   3.0490   44.022   9.7304   51.112   9.2218 -7.090168 13.40610 
1 1 1   10    3   21 o  329.928   4.4865  368.339   9.9400  361.939   14.004  374.837   14.111  327.027   6.3766  332.829   6.3131 -5.801788 8.973049 
1 1 1   10    3   22 o  222.957   3.8820  167.988   5.8111  172.864   8.2383  163.160   8.1982  226.194   5.4233  219.720   5.5559 6.474213 7.764021 
1 1 1   10    3   23 o  139.520   3.7722   65.889   3.5259   70.605   4.9602   61.071   5.0130  144.612   5.1074  134.428   5.5528 10.18414 7.544480 
1 1 1   10    3   24 o  110.243   4.0858   41.183   3.0170   44.845   4.2834   37.577   4.2501  115.148   5.5391  105.338   6.0078 9.809959 8.171639 
1 1 1   10    3   25 o   78.844   4.6945   21.097   2.4848   20.896   3.4604   21.312   3.5703   78.465   6.5669   79.224   6.7105 -0.7591095 9.389091 
1 1 1   10    3   26 o  110.202   4.2057   41.327   3.0747   49.491   4.4025   33.552   4.2960  120.959   5.4197   99.446   6.4326 21.51299 8.411394 
1 1 1   10    3   27 o  143.061   4.6134   67.643   4.2414   75.887   7.2952   63.433   5.2130  149.270   7.2774  136.852   5.6721 12.41800 9.226740 
1 1 1   10    3   28 o   64.498   7.2653   14.430   3.0285   18.365   4.5505   11.301   4.0576   72.972   9.2857   56.024   11.176 16.94736 14.53052 
1 1 1   10    3   29 o   85.662   4.7656   25.023   2.7388   26.113   3.9831   24.045   3.7721   87.420   6.7846   83.905   6.6942 3.514610 9.531165 
1 1 1   10    3   30 o  118.575   4.1481   47.761   3.2906   53.889   4.7757   42.222   4.5403  125.858   5.6502  111.292   6.0748 14.56662 8.296268 
1 1 1   10    3   31 f   32.884   9.0575   2.7695   2.8958   1.7252   4.4402   3.5425   3.8201   31.673   13.012   34.094   12.604 -2.421047 18.11507 
1 1 1   10    4    0 o   23.645   13.505   2.4165   3.3726   0.0000   0.0000   2.4165   3.3726   23.645   13.505   23.645   13.505 -0.000000 0.000000 
1 1 1   10    4    1 o  119.975   5.4182   49.792   4.0912   52.578   5.0607   44.537   6.9507  125.017   6.0276  114.932   9.0052 10.08556 10.83634 
1 1 1   10    4    2 o  320.923   5.2741  347.806   10.651  349.720   12.987  343.876   18.613  322.432   5.9976  319.414   8.6771 3.018097 10.54817 
1 1 1   10    4    3 o  168.730   4.6075   96.798   4.9167   98.863   6.0494   92.779   8.4396  171.471   5.2532  165.990   7.5709 5.481308 9.214918 
1 1 1   10    4    4 o  197.628   5.2854  131.466   7.0110  125.477   9.8296  137.668   10.003  193.040   7.5823  202.215   7.3656 -9.175873 10.57084 
1 1 1   10    4    5 o  242.081   5.4760  197.382   8.8997  203.993   12.627  190.856   12.546  246.119   7.6393  238.043   7.8479 8.076035 10.95209 
1 1 1   10    4    6 o  428.147   8.2132  624.227   23.023  639.966   29.656  600.353   36.525  435.354   10.143  420.940   12.920 14.41376 16.42637 
1 1 1   10    4    7 o   60.721   7.4907   12.608   2.7581   12.916   4.9563   12.469   3.3197   60.627   12.585   60.815   8.1280 -0.1883011 14.98144 
1 1 1   10    4    8 f  209.647   3.7315  147.828   5.2526  145.301   7.3333  150.491   7.5271  207.810   5.2546  211.485   5.2997 -3.675476 7.463094 
1 1 1   10    4    9 o  107.475   5.3937   38.802   3.8810   34.786   5.3191   43.374   5.6753  101.541   7.8001  113.408   7.4516 -11.86713 10.78745 
1 1 1   10    4   10 f  234.361   5.3506  185.531   8.4073  194.110   11.755  176.547   12.029  239.952   7.2945  228.770   7.8298 11.18234 10.70117 
1 1 1   10    4   11 o  168.128   5.2249   94.382   5.8602   87.746   7.7617  103.181   8.9372  161.341   7.1633  174.914   7.6082 -13.57228 10.44983 
1 1 1   10    4   12 o  249.035   4.7359  210.876   7.4833  214.619   9.2293  203.692   12.785  252.465   5.4435  245.605   7.7514 6.860001 9.471848 
1 1 1   10    4   13 o  237.434   3.8381  189.948   6.1179  183.624   8.6254  196.350   8.6788  233.446   5.5018  241.422   5.3529 -7.975967 7.676159 
1 1 1   10    4   14 o   88.134   4.2004   26.314   2.4721   24.719   3.6242   27.702   3.3807   85.601   6.3044   90.666   5.5522 -5.064926 8.400757 
1 1 1   10    4   15 o  145.585   3.5679   71.000   3.4786   65.674   4.7151   77.361   5.1529  139.629   5.0283  151.541   5.0632 -11.91214 7.135854 
1 1 1   10    4   16 o   93.668   4.2130   29.595   2.6494   28.802   3.7489   30.387   3.7447   92.408   6.0410   94.928   5.8739 -2.520164 8.425934 
1 1 1   10    4   17 o  184.415   3.6753  114.675   4.5493  117.401   6.3853  111.864   6.4832  186.655   5.0939  182.174   5.2992 4.481461 7.350503 
1 1 1   10    4   18 o   29.632   8.1090   1.6675   2.1941   0.9554   2.6788   3.1193   3.8247   25.259   10.207   34.005   12.603 -8.746191 16.21800 
1 1 1   10    4   19 o  111.929   5.8295   42.888   4.3405   36.896   6.2242   48.561   6.0561  104.153   8.8985  119.706   7.5333 -15.55263 11.65906 
1 1 1   10    4   20 o  100.454   4.0487   34.087   2.7295   35.350   3.8471   32.807   3.8731  102.340   5.5975   98.567   5.8510 3.773201 8.097356 
1 1 1   10    4   21 o  134.568   3.8338   61.157   3.4644   60.179   4.8667   62.162   4.9327  133.476   5.4292  135.660   5.4143 -2.183716 7.667553 
1 1 1   10    4   22 o  113.857   3.9000   43.828   2.9812   42.827   4.2298   44.816   4.2026  112.555   5.5958  115.160   5.4340 -2.605392 7.800097 
1 1 1   10    4   23 o  137.136   3.7941   63.538   3.4936   62.809   4.8848   64.301   4.9985  136.335   5.3352  137.936   5.3960 -1.600143 7.588174 
1 1 1   10    4   24 o  221.647   3.9070  166.107   5.8150  165.884   8.2816  166.325   8.1670  221.488   5.5677  221.806   5.4827 -0.3176880 7.814016 
1 1 1   10    4   25 o  116.164   4.0086   45.661   3.1267   44.839   4.3737   46.520   4.4714  115.097   5.6584  117.230   5.6795 -2.133736 8.017135 
1 1 1   10    4   26 o  151.603   3.7978   77.496   3.8602   73.350   5.2791   82.260   5.6590  147.266   5.3379  155.940   5.4037 -8.673935 7.595582 
1 1 1   10    4   27 f  102.447   5.7411   35.629   3.9302   33.452   5.2495   38.406   5.9287   98.960   7.8988  105.934   8.3335 -6.973969 11.48212 
1 1 1   10    4   28 o   48.329   9.6324   8.4921   3.2599   9.2412   4.7539   7.8272   4.4789   50.206   13.712   46.452   13.532 3.754162 19.26489 
1 1 1   10    4   29 o  110.605   4.2685   41.492   3.1636   45.363   4.6359   38.119   4.3279  115.427   5.9804  105.783   6.0922 9.644073 8.537009 
1 1 1   10    4   30 o   25.245   7.4306   0.5102   2.0995   1.6054   3.1257  -0.3901   2.8339   27.892   11.110   22.598   9.8703 5.293520 14.86116 
1 1 1   10    4   31 o   39.407   9.5950   5.1654   3.0449   6.9478   4.8189   3.9810   3.9284   43.515   14.277   35.299   12.823 8.215565 19.19004 
1 1 1   10    5    0 o  196.722   7.5137  130.693   9.8937   0.0000   0.0000  130.693   9.8937  196.722   7.5137  196.722   7.5137 -0.000000 0.000000 
1 1 1   10    5    1 o  123.995   5.7064   52.000   4.6770   64.214   6.7458   40.694   6.4902  138.110   7.2730  109.881   8.7952 28.22958 11.41281 
1 1 1   10    5    2 f  321.401   5.3408  345.551   11.030  340.135   13.679  355.615   18.647  317.950   6.4062  324.851   8.5474 -6.901093 10.68165 
1 1 1   10    5    3 o  285.849   5.1866  281.323   8.0892  285.958   9.1328  264.449   17.426  291.665   4.6626  280.033   9.2662 11.63187 10.37317 
1 1 1   10    5    4 o  132.774   4.7853   59.933   3.8837   60.801   4.6366   57.892   7.1099  134.469   5.1343  131.079   8.0768 3.390274 9.570553 
1 1 1   10    5    5 o  167.638   4.6674   98.333   4.8104  104.752   5.8517   84.956   8.4477  176.501   4.9368  158.776   7.9224 17.72435 9.334722 
1 1 1   10    5    6 f  157.636   3.5894   83.571   3.7994   81.809   5.3494   85.364   5.3974  155.958   5.1074  159.314   5.0447 -3.355713 7.178780 
1 1 1   10    5    7 o   75.779   5.9952   18.904   2.8125   20.625   5.1842   18.187   3.3481   78.090   9.8854   73.469   6.7858 4.620560 11.99036 
1 1 1   10    5    8 o  181.800   4.9343  111.354   6.0205  105.868   8.4254  117.078   8.6059  177.217   7.0793  186.384   6.8754 -9.167175 9.868509 
1 1 1   10    5    9 o  194.285   5.0067  127.300   6.5289  130.867   9.1743  123.640   9.2933  197.059   6.9324  191.510   7.2258 5.548599 10.01347 
1 1 1   10    5   10 o  189.859   5.1178  121.506   6.5250  121.083   9.1685  121.939   9.2881  189.528   7.2033  190.190   7.2719 -0.6620636 10.23563 
1 1 1   10    5   11 o  394.079   5.8596  518.088   14.670  505.140   17.927  544.330   25.522  387.072   6.8964  401.085   9.4752 -14.01318 11.71922 
1 1 1   10    5   12 o  185.457   3.6918  115.797   4.5966  114.438   6.4048  117.242   6.6008  184.340   5.1736  186.574   5.2680 -2.234848 7.383660 
1 1 1   10    5   13 o  218.502   3.7430  160.842   5.4917  164.443   7.7875  157.280   7.7454  220.941   5.2484  216.063   5.3379 4.877441 7.485954 
1 1 1   10    5   14 o  134.849   3.8558   61.264   3.4911   61.820   4.9988   60.735   4.8777  135.442   5.4957  134.256   5.4099 1.185883 7.711643 
1 1 1   10    5   15 o  154.956   3.7000   80.839   3.8456   75.330   5.3572   86.695   5.5236  149.504   5.3357  160.408   5.1275 -10.90477 7.400017 
1 1 1   10    5   16 o   62.353   5.2002   13.135   2.1494   10.473   2.9580   16.113   3.1284   55.630   7.9177   69.077   6.7438 -13.44675 10.40045 
1 1 1   10    5   17 o  140.743   3.7887   66.797   3.5767   67.285   4.9483   66.263   5.1757  141.296   5.2148  140.190   5.4974 1.105820 7.577305 
1 1 1   10    5   18 f  123.917   4.7073   52.026   3.6770   52.299   4.4916   51.471   6.4025  124.546   5.3701  123.288   7.7328 1.257614 9.414518 
1 1 1   10    5   19 o  242.849   5.6962  200.653   9.2711  188.093   13.208  212.854   13.017  235.238   8.3604  250.460   7.7389 -15.22249 11.39238 
1 1 1   10    5   20 o   58.506   8.4737   12.185   3.2168   12.561   4.6120   11.828   4.4890   59.406   11.974   57.606   11.993 1.799747 16.94735 
1 1 1   10    5   21 o  102.343   4.0264   35.416   2.7640   37.632   3.9279   33.243   3.8903  105.533   5.5421   99.153   5.8423 6.380135 8.052814 
1 1 1   10    5   22 o  129.504   3.8395   56.624   3.3353   60.622   4.7850   52.847   4.6514  133.962   5.3188  125.046   5.5389 8.916122 7.679095 
1 1 1   10    5   23 o   54.936   5.2825   10.355   1.8946   10.643   2.4314   9.9089   3.0228   56.012   6.4637   53.860   8.3571 2.151745 10.56506 
1 1 1   10    5   24 o  105.117   4.0359   37.390   2.8476   37.553   3.9681   37.217   4.0889  105.367   5.6077  104.867   5.8059 0.4995117 8.071855 
1 1 1   10    5   25 o  130.799   3.9183   57.918   3.4399   59.742   4.8435   56.062   4.8863  132.898   5.4268  128.700   5.6534 4.198059 7.836556 
1 1 1   10    5   26 o   78.927   6.4241   21.759   3.3383   24.509   4.5093   18.425   4.9659   84.744   7.9233   73.109   10.114 11.63522 12.84824 
1 1 1   10    5   27 o  114.906   5.7040   45.237   4.3890   45.916   6.0118   44.463   6.4224  115.920   7.7224  113.893   8.3968 2.027565 11.40792 
1 1 1   10    5   28 o  152.019   3.9461   78.350   4.0274   76.563   5.7155   80.113   5.6759  150.275   5.6634  153.763   5.4966 -3.487762 7.892142 
1 1 1   10    5   29 o   86.064   4.7951   25.054   2.7431   30.633   4.0852   20.474   3.7017   94.779   6.4181   77.349   7.1261 17.43035 9.590294 
1 1 1   10    5   30 o   45.258   7.4847   7.5097   2.2330   7.1251   3.2565   7.8510   3.0678   44.043   11.033   46.472   10.117 -2.429794 14.96936 
1 1 1   10    5   31 o  112.018   4.1612   42.897   3.1290   41.118   4.3733   44.764   4.4787  109.620   5.9406  114.416   5.8287 -4.796753 8.322487 
1 1 1   10    6    0 o   19.769   12.266   0.8830   3.2555   0.0000   0.0000   0.8830   3.2555   19.769   12.266   19.769   12.266 -0.000000 0.000000 
1 1 1   10    6    1 f   98.854   5.9350   35.896   3.5173   41.099   4.3206   25.670   6.0566  110.531   5.8206   87.178   10.345 23.35251 11.87008 
1 1 1   10    6    2 o  350.215   5.5190  417.199   12.193  425.038   14.955  401.660   21.057  355.383   6.2662  345.047   9.0869 10.33600 11.03797 
1 1 1   10    6    3 o  285.307   5.4455  282.335   8.1721  287.471   9.1204  261.416   18.405  292.405   4.6445  278.209   9.8510 14.19589 10.89095 
1 1 1   10    6    4 o  458.720   7.5456  711.747   23.241  713.312   32.570  710.123   33.174  459.268   10.560  458.172   10.781 1.096497 15.09129 
1 1 1   10    6    5 o   72.674   9.7212   17.854   4.7445   17.854   4.7445   0.0000   0.0000   72.674   9.7212  ?   ?       ?      ? 
1 1 1   10    6    6 o   74.273   5.8952   18.601   2.9154   22.045   4.2308   15.487   4.0230   80.836   7.7933   67.709   8.8473 13.12741 11.79030 
1 1 1   10    6    7 f  275.185   5.5293  255.392   10.216  263.444   14.586  247.637   14.314  279.449   7.7720  270.920   7.8671 8.528656 11.05867 
1 1 1   10    6    8 o  143.730   4.8189   69.465   4.6389   62.593   6.4147   76.998   6.7163  136.279   7.0090  151.180   6.6152 -14.90123 9.637789 
1 1 1   10    6    9 o  290.665   5.6494  285.082   11.026  289.345   15.550  280.771   15.637  292.865   7.9062  288.465   8.0720 4.400208 11.29890 
1 1 1   10    6   10 o   95.397   4.1719   30.755   2.6626   32.302   3.6715   29.038   3.8672   97.951   5.5813   92.842   6.2023 5.109268 8.343832 
1 1 1   10    6   11 o  166.793   3.6023   93.619   4.0292   92.691   5.5378   94.663   5.8731  165.926   4.9697  167.659   5.2161 -1.733383 7.204580 
1 1 1   10    6   12 o   66.111   4.5928   14.858   2.0102   14.041   3.0660   15.473   2.6622   64.475   7.0808   67.748   5.8513 -3.272408 9.185635 
1 1 1   10    6   13 o   27.271   7.3645   1.6751   1.9009   0.9128   2.6955   2.4294   2.6812   25.241   10.225   29.300   10.601 -4.058903 14.72896 
1 1 1   10    6   14 o  122.818   3.7750   50.889   3.1093   47.863   4.4018   53.903   4.3927  119.156   5.5007  126.479   5.1716 -7.323212 7.550025 
1 1 1   10    6   15 f  199.806   3.7222  134.523   4.9937  133.629   7.1155  135.390   7.0099  199.145   5.3204  200.467   5.2069 -1.322815 7.444327 
1 1 1   10    6   16 o   48.740   6.2928   8.3323   1.9889   9.9507   2.7739   6.6201   2.8531   54.222   7.6176   43.257   10.018 10.96430 12.58555 
1 1 1   10    6   17 o  220.643   3.9733  163.950   5.8606  161.921   7.8959  166.440   8.7453  219.166   5.3646  222.120   5.8627 -2.953888 7.946675 
1 1 1   10    6   18 o  218.686   4.5768  160.088   6.3825  156.704   7.8382  166.747   10.995  215.513   5.4156  221.860   7.3797 -6.347107 9.153618 
1 1 1   10    6   19 o  105.249   6.0308   37.493   4.2284   38.774   6.4446   36.526   5.6030  106.751   8.9894  103.747   8.0418 3.004715 12.06156 
1 1 1   10    6   20 o  247.949   5.7828  209.400   9.6188  199.541   13.663  219.086   13.544  242.066   8.4049  253.833   7.9449 -11.76669 11.56567 
1 1 1   10    6   21 f  130.771   3.7746   57.775   3.3144   59.105   4.6980   56.457   4.6766  132.277   5.2885  129.265   5.3871 3.011276 7.549163 
1 1 1   10    6   22 o  179.291   3.6592  108.495   4.4042  104.274   6.1567  112.918   6.3027  175.714   5.2173  182.869   5.1321 -7.155029 7.318409 
1 1 1   10    6   23 f   46.432   6.7849   7.6193   2.0455   6.5431   2.8099   8.8325   2.9835   42.820   9.9594   50.044   9.2168 -7.224342 13.56978 
1 1 1   10    6   24 o  158.377   3.6676   84.488   3.8876   81.341   5.2477   88.317   5.7877  155.150   5.0364  161.604   5.3328 -6.453766 7.335183 
1 1 1   10    6   25 f   77.627   5.3366   21.322   2.6082   17.987   4.3381   23.210   3.2640   72.471   8.9134   82.782   5.8711 -10.31062 10.67326 
1 1 1   10    6   26 o  110.005   5.5803   41.592   4.0908   46.435   5.7083   36.477   5.8655  116.769   7.2793  103.241   8.4599 13.52820 11.16052 
1 1 1   10    6   27 o   97.315   5.4550   32.794   3.4263   33.949   4.3350   30.871   5.5927   99.894   6.4619   94.736   8.7906 5.157433 10.91009 
1 1 1   10    6   28 o  173.119   4.2078  102.359   4.8507  105.701   6.5179   98.210   7.2623  176.459   5.5001  169.778   6.3694 6.681625 8.415509 
1 1 1   10    6   29 o   81.923   4.7236   22.918   2.5973   22.532   3.6005   23.337   3.7503   81.221   6.6009   82.625   6.7586 -1.403580 9.447289 
1 1 1   10    6   30 o   20.612   6.2654  -0.2003   1.5570   0.6784   2.4065  -0.8329   2.0419   23.132   9.5496   18.093   8.1135 5.039015 12.53086 
1 1 1   10    6   31 o   30.313   7.3229   2.6806   1.9112   4.9000   2.8255   0.8086   2.5950   36.582   10.774   24.045   9.9206 12.53724 14.64575 
1 1 1   10    7    0 f   40.124   17.214   7.7564   4.7475   0.0000   0.0000   7.7564   4.7475   40.124   17.214   40.124   17.214 -0.000000 0.000000 
1 1 1   10    7    1 o  410.620   9.7653  570.033   26.929  570.033   26.929   0.0000   0.0000  410.620   9.7653  ?   ?       ?      ? 
1 1 1   10    7    2 o  195.081   7.0589  128.259   9.2479  128.259   9.2479   0.0000   0.0000  195.081   7.0589  ?   ?       ?      ? 
1 1 1   10    7    3 o  318.764   8.2635  342.973   17.690  342.973   17.690   0.0000   0.0000  318.764   8.2635  ?   ?       ?      ? 
1 1 1   10    7    4 o  259.045   7.4780  226.310   13.009  226.310   13.009   0.0000   0.0000  259.045   7.4780  ?   ?       ?      ? 
1 1 1   10    7    5 o   75.428   8.1634   19.202   4.1352   19.202   4.1352   0.0000   0.0000   75.428   8.1634  ?   ?       ?      ? 
1 1 1   10    7    6 o  197.186   4.9277  131.146   6.5202  135.515   9.1515  126.642   9.2919  200.542   6.7951  193.831   7.1382 6.711304 9.855354 
1 1 1   10    7    7 o  331.370   6.0088  370.688   13.372  370.409   18.873  370.968   18.949  331.248   8.4837  331.492   8.5117 -0.2437744 12.01764 
1 1 1   10    7    8 o   54.088   6.7202   10.576   2.2496   11.921   2.8534   8.3659   3.6570   59.466   7.1450   48.710   11.384 10.75624 13.44047 
1 1 1   10    7    9 f  250.587   3.9426  211.496   6.6288  212.564   9.1930  210.339   9.5672  251.262   5.4480  249.912   5.7004 1.349991 7.885124 
1 1 1   10    7   10 o  189.388   3.6207  120.751   4.6038  116.803   6.4558  124.836   6.5671  186.235   5.1618  192.541   5.0788 -6.306076 7.241392 
1 1 1   10    7   11 o  121.807   3.7915   49.812   3.0953   47.257   4.2171   52.796   4.5575  118.437   5.3019  125.176   5.4214 -6.739197 7.582969 
1 1 1   10    7   12 o  171.344   3.5988   98.883   4.1411   98.252   5.8631   99.512   5.8496  170.796   5.1116  171.893   5.0673 -1.096313 7.197643 
1 1 1   10    7   13 o  207.186   3.6893  144.644   5.1332  143.447   7.2453  145.850   7.2736  206.324   5.2289  208.047   5.2059 -1.723541 7.378570 
1 1 1   10    7   14 o   28.650   6.9961   2.4638   1.5946   2.2223   2.0130   2.8705   2.6127   26.827   9.2313   30.474   10.515 -3.647022 13.99221 
1 1 1   10    7   15 o   87.602   4.2929   25.506   2.5065   22.347   3.3178   29.706   3.8255   81.378   6.0710   93.826   6.0712 -12.44807 8.585802 
1 1 1   10    7   16 o  100.398   3.7722   33.740   2.5317   36.403   3.8091   31.633   3.3886  103.912   5.4583   96.883   5.2080 7.029144 7.544326 
1 1 1   10    7   17 o  166.913   3.5985   93.738   4.0275   91.008   5.5144   96.860   5.8961  164.324   4.9969  169.501   5.1796 -5.176773 7.197085 
1 1 1   10    7   18 o  171.560   3.6979   99.165   4.2546   92.049   5.9107  106.817   6.1290  165.166   5.3288  177.955   5.1285 -12.78880 7.395757 
1 1 1   10    7   19 f   72.241   4.5859   17.654   2.2241   17.029   3.1153   18.304   3.1763   70.932   6.5399   73.550   6.4304 -2.618057 9.171716 
1 1 1   10    7   20 o   75.515   7.2906   21.515   3.2339   15.095   5.3791   25.148   4.0468   64.923   12.792   86.107   6.9982 -21.18337 14.58128 
1 1 1   10    7   21 o   53.431   7.8923   10.312   2.7557   11.832   3.6493   8.2940   4.2034   58.833   9.2362   48.028   12.800 10.80502 15.78451 
1 1 1   10    7   22 o  105.690   3.9843   37.812   2.8272   38.724   3.9893   36.892   4.0073  106.983   5.5525  104.397   5.7157 2.585747 7.968674 
1 1 1   10    7   23 o   41.416   7.0141   6.1050   1.9450   4.7219   2.7095   7.5756   2.7939   36.587   10.487   46.246   9.3178 -9.659107 14.02821 
1 1 1   10    7   24 o  170.407   3.8848   98.186   4.4427   99.687   6.4221   96.809   6.1525  171.637   5.5715  169.177   5.4152 2.459366 7.769581 
1 1 1   10    7   25 o  159.839   5.2555   87.140   5.6325   91.081   7.8799   83.023   8.0541  163.617   7.1713  156.061   7.6848 7.556091 10.51109 
1 1 1   10    7   26 o   44.988   8.1552   7.5504   2.5570   9.6674   3.3932   4.7688   3.8896   52.092   10.064   37.884   12.836 14.20770 16.31035 
1 1 1   10    7   27 o   97.528   4.3797   32.255   2.8662   33.458   4.1591   31.168   3.9553   99.248   6.2400   95.807   6.1474 3.440781 8.759447 
1 1 1   10    7   28 o   29.273   7.8908   2.1861   2.1199   2.5962   3.3416   1.9098   2.7423   30.967   11.717   27.579   10.572 3.387423 15.78151 
1 1 1   10    7   29 o   41.971   6.9100   6.2844   1.8814   5.8324   2.4210   6.9734   2.9892   40.197   9.1710   43.745   10.339 -3.548382 13.82002 
1 1 1   10    7   30 o   73.963   4.8980   18.823   2.4318   19.378   3.4300   18.261   3.4483   75.092   6.8015   72.834   7.0499 2.257629 9.796026 
1 1 1   10    8    0 o   28.536   16.229   3.5950   4.8433   0.0000   0.0000   3.5950   4.8433   28.536   16.229   28.536   16.229 -0.000000 0.000000 
1 1 1   10    8    1 f  186.233   6.9432  116.890   8.6838  116.890   8.6838   0.0000   0.0000  186.233   6.9432  ?   ?       ?      ? 
1 1 1   10    8    2 f   26.289   10.823   0.7143   3.0802   0.7143   3.0802   0.0000   0.0000   26.289   10.823  ?   ?       ?      ? 
1 1 1   10    8    3 o   80.998   7.5626   22.125   4.1138   22.125   4.1138   0.0000   0.0000   80.998   7.5626  ?   ?       ?      ? 
1 1 1   10    8    4 o   75.847   8.9283   19.432   4.5478   19.432   4.5478   0.0000   0.0000   75.847   8.9283  ?   ?       ?      ? 
1 1 1   10    8    5 f  110.822   7.2536   41.401   5.3985   41.401   5.3985   0.0000   0.0000  110.822   7.2536  ?   ?       ?      ? 
1 1 1   10    8    6 o  136.874   4.8022   63.019   4.4142   63.019   4.4142   0.0000   0.0000  136.874   4.8022  ?   ?       ?      ? 
1 1 1   10    8    7 f  196.415   3.6302  129.831   4.7884  130.895   6.7897  128.779   6.7541  197.216   5.1264  195.613   5.1414 1.602386 7.260417 
1 1 1   10    8    8 o  364.310   4.5972  447.616   11.246  440.298   15.895  454.953   15.915  361.316   6.5505  367.304   6.4520 -5.988098 9.194354 
1 1 1   10    8    9 o  129.569   3.6714   56.568   3.1921   55.924   4.5928   57.170   4.4396  128.846   5.3078  130.291   5.0738 -1.445663 7.342804 
1 1 1   10    8   10 o  162.174   3.5439   88.655   3.8556   92.837   5.4318   84.408   5.4737  166.045   4.8711  158.303   5.1488 7.742523 7.087815 
1 1 1   10    8   11 o  222.655   3.8169  167.119   5.6884  185.291   8.1343  149.727   7.9577  234.539   5.1643  210.771   5.6219 23.76744 7.633885 
1 1 1   10    8   12 f  175.095   4.7931   96.169   5.3615   81.330   6.4760  128.499   9.5590  155.242   6.2117  194.948   7.3013 -39.70634 9.586146 
1 1 1   10    8   13 o  132.377   3.5559   58.897   3.1517   57.467   4.2726   60.603   4.6679  130.631   4.8703  134.123   5.1824 -3.491974 7.111748 
1 1 1   10    8   14 o   33.670   7.3246   3.7848   1.9236   1.8803   2.8285   5.4237   2.6238   28.156   10.750   39.184   9.9519 -11.02799 14.64917 
1 1 1   10    8   15 o  188.477   3.7003  119.655   4.6816  114.800   6.5426  124.750   6.7020  184.555   5.2788  192.399   5.1869 -7.844452 7.400609 
1 1 1   10    8   16 o  109.623   3.7874   40.430   2.7841   37.514   3.8461   43.640   4.0355  105.474   5.4298  113.773   5.2816 -8.299377 7.574785 
1 1 1   10    8   17 o  141.041   3.6649   67.157   3.4682   70.347   4.8988   63.951   4.9107  144.418   5.0509  137.664   5.3117 6.754379 7.329820 
1 1 1   10    8   18 o  137.459   3.6477   63.702   3.3660   64.999   4.8437   62.490   4.6809  138.807   5.1961  136.111   5.1209 2.696335 7.295369 
1 1 1   10    8   19 o  112.856   3.8187   43.007   2.8848   47.820   4.1420   38.472   4.0201  119.013   5.1823  106.698   5.6103 12.31474 7.637485 
1 1 1   10    8   20 o   31.021   7.4706   2.8597   1.8675   1.9175   2.4309   4.2167   2.9172   26.910   10.033   35.131   11.072 -8.221064 14.94123 
1 1 1   10    8   21 o  132.957   5.2273   60.092   4.6006   60.130   6.0222   60.040   7.1297  133.143   6.7351  132.771   7.9960 0.3724060 10.45456 
1 1 1   10    8   22 o  193.673   5.5843  128.001   7.2476  120.572   10.366  135.104   10.137  188.056   8.2080  199.290   7.5741 -11.23405 11.16862 
1 1 1   10    8   23 o  116.959   3.9769   46.250   3.1215   45.101   4.3166   47.509   4.5194  115.447   5.5675  118.470   5.6803 -3.023438 7.953855 
1 1 1   10    8   24 f   62.417   6.6833   13.300   2.7899   12.594   3.7446   14.181   4.1825   60.602   9.2008   64.232   9.6961 -3.629784 13.36669 
1 1 1   10    8   25 o   80.429   5.9717   22.404   3.1797   26.020   4.4284   18.555   4.5684   87.363   7.5480   73.495   9.2559 13.86801 11.94335 
1 1 1   10    8   26 o   78.164   4.5222   20.832   2.3653   22.789   3.3392   18.861   3.3507   81.908   6.0706   74.421   6.7043 7.487114 9.044318 
1 1 1   10    8   27 o  100.156   4.1142   34.384   2.7243   32.169   4.1589   36.050   3.6057   97.188   6.3719  103.124   5.2063 -5.936203 8.228436 
1 1 1   10    8   28 o  134.761   3.9447   61.714   3.5700   61.776   5.0430   61.652   5.0545  134.832   5.5693  134.691   5.5879 0.1407623 7.889386 
1 1 1   10    8   29 o  109.622   4.0473   41.049   2.9728   43.684   4.1725   38.333   4.2366  113.269   5.4851  105.975   5.9529 7.293945 8.094651 
1 1 1   10    8   30 o   92.652   4.3691   29.486   2.7141   30.898   3.8013   28.016   3.8764   94.987   5.9590   90.317   6.3910 4.670486 8.738127 
1 1 1   10    9    0 o  295.993   7.9810  295.531   15.839   0.0000   0.0000  295.531   15.839  295.993   7.9810  295.993   7.9810 -0.000000 0.000000 
1 1 1   10    9    1 o  202.544   6.9052  138.248   9.3927  138.248   9.3927   0.0000   0.0000  202.544   6.9052  ?   ?       ?      ? 
1 1 1   10    9    2 o  306.133   8.0988  316.267   16.650  316.267   16.650   0.0000   0.0000  306.133   8.0988  ?   ?       ?      ? 
1 1 1   10    9    3 o  153.217   5.0573   78.986   5.2038   78.986   5.2038   0.0000   0.0000  153.217   5.0573  ?   ?       ?      ? 
1 1 1   10    9    4 o  136.822   4.6686   62.256   3.9286   61.046   4.6719   65.175   7.2592  134.682   5.1652  138.963   7.7785 -4.281372 9.337252 
1 1 1   10    9    5 o   46.590   6.9591   7.1508   2.0587   5.6175   2.5666   9.9167   3.4471   39.935   9.6726   53.244   10.008 -13.30892 13.91815 
1 1 1   10    9    6 o   36.765   8.8280   3.4234   2.3805   2.2840   2.7657   6.6803   4.6759   29.128   10.732   44.402   14.020 -15.27367 17.65595 
1 1 1   10    9    7 o  456.118   5.5875  703.174   17.043  699.428   23.037  707.704   25.330  454.921   7.5405  457.316   8.2476 -2.394409 11.17509 
1 1 1   10    9    8 o  275.667   3.9683  256.100   7.3463  253.790   10.348  258.447   10.431  274.413   5.6153  276.921   5.6087 -2.507568 7.936570 
1 1 1   10    9    9 o  114.835   3.6801   44.418   2.8366   42.510   3.9879   46.371   4.0358  112.334   5.2861  117.336   5.1215 -5.001945 7.360236 
1 1 1   10    9   10 o  187.191   3.6009  117.985   4.5253  116.148   6.3020  119.939   6.5020  185.692   5.0535  188.689   5.1311 -2.997055 7.201828 
1 1 1   10    9   11 o  136.759   3.6064   62.889   3.3090   59.828   4.5629   66.284   4.8057  133.257   5.0986  140.262   5.1019 -7.004990 7.212847 
1 1 1   10    9   12 o  187.301   3.5894  118.027   4.5112  114.847   6.2255  121.544   6.5461  184.654   5.0202  189.949   5.1316 -5.294418 7.178848 
1 1 1   10    9   13 o  148.993   3.6333   74.736   3.6332   72.820   5.0305   76.825   5.2529  147.004   5.0956  150.983   5.1805 -3.979523 7.266552 
1 1 1   10    9   14 o   51.895   6.6745   9.3585   2.2585   11.054   3.2164   7.7091   3.1720   57.107   8.3865   46.683   10.386 10.42363 13.34904 
1 1 1   10    9   15 o  188.380   3.6844  119.623   4.6610  119.080   6.5518  120.179   6.6322  187.951   5.1906  188.810   5.2305 -0.8589630 7.368898 
1 1 1   10    9   16 o   85.747   4.2364   24.842   2.4393   25.283   3.4672   24.410   3.4325   86.503   5.9684   84.991   6.0138 1.511803 8.472713 
1 1 1   10    9   17 o   82.248   4.2272   22.939   2.3242   25.234   3.2673   20.588   3.3067   86.456   5.6274   78.039   6.3095 8.417412 8.454364 
1 1 1   10    9   18 o   81.033   4.1125   22.300   2.2101   22.885   2.9270   21.524   3.3709   82.322   5.2943   79.744   6.2944 2.578209 8.224919 
1 1 1   10    9   19 o   96.717   4.1535   31.599   2.6916   31.023   3.6698   32.271   3.9597   95.783   5.7051   97.650   6.0380 -1.866615 8.306956 
1 1 1   10    9   20 o  100.556   3.9490   34.221   2.6626   36.195   3.7512   32.216   3.7801  103.504   5.3966   97.607   5.7667 5.896744 7.897950 
1 1 1   10    9   21 o   78.110   5.8131   21.744   2.6381   22.795   3.0889   18.912   5.0717   82.086   5.6032   74.135   10.187 7.950089 11.62617 
1 1 1   10    9   22 f  151.903   5.7056   78.718   5.8156   78.650   8.3952   78.781   8.0638  151.790   8.2357  152.016   7.8987 -0.2261810 11.41123 
1 1 1   10    9   23 o   56.516   7.8847   10.923   2.8209   9.2330   3.5490   13.822   4.6486   50.809   10.737   62.224   11.550 -11.41508 15.76944 
1 1 1   10    9   24 o   36.880   8.4030   4.4406   2.3540   3.4318   3.0576   5.9086   3.6886   32.860   11.373   40.899   12.373 -8.039162 16.80608 
1 1 1   10    9   25 o   65.707   4.9708   14.680   2.1912   13.871   3.0276   15.570   3.1754   63.805   7.0656   67.609   6.9936 -3.803593 9.941524 
1 1 1   10    9   26 o  205.481   3.9266  143.073   5.4182  140.730   7.6367  145.448   7.6886  203.778   5.5802  207.184   5.5258 -3.405823 7.853262 
1 1 1   10    9   27 o   29.914   7.2140   2.7750   1.6970   2.2471   2.1402   3.6687   2.7849   26.944   9.5030   32.884   10.856 -5.939383 14.42798 
1 1 1   10    9   28 o   75.810   4.5314   19.281   2.2748   24.485   3.4620   15.327   3.0177   84.713   6.0854   66.908   6.7159 17.80415 9.062862 
1 1 1   10    9   29 o   80.040   4.4982   21.985   2.4140   23.122   3.3882   20.812   3.4402   82.201   6.1376   77.879   6.5778 4.322655 8.996489 
1 1 1   10   10    0 o  291.670   6.4125  286.683   12.547   0.0000   0.0000  286.683   12.547  291.670   6.4125  291.670   6.4125 -0.000000 0.000000 
1 1 1   10   10    1 o  127.360   4.8341   55.010   3.8272   55.472   4.6214   54.002   6.8282  128.336   5.3621  126.384   8.0449 1.951202 9.668123 
1 1 1   10   10    2 o   60.369   7.2517   11.566   2.4495   10.693   2.7739   14.655   5.2203   56.269   7.3404   64.469   12.509 -8.199108 14.50348 
1 1 1   10   10    3 o  185.824   4.4422  118.842   4.6983  121.046   5.3978  111.955   9.5428  189.673   4.2376  181.974   7.8086 7.698914 8.884346 
1 1 1   10   10    4 o  114.055   4.5282   41.473   2.7348   40.062   3.0203   47.897   6.4441  109.121   4.1215  118.989   8.0642 -9.867455 9.056417 
1 1 1   10   10    5 o   63.620   4.8010   13.436   1.9991   12.705   2.5263   14.660   3.2695   61.377   6.1290   65.864   7.3916 -4.487186 9.602079 
1 1 1   10   10    6 o  263.994   4.9056  235.139   8.0934  234.800   9.7923  235.869   14.377  263.964   5.5239  264.023   8.1084 -0.5947876E-01 9.811226 
1 1 1   10   10    7 f  218.191   4.6344  161.172   6.2951  162.042   7.6047  159.277   11.220  219.336   5.1627  217.046   7.6978 2.290390 9.268750 
1 1 1   10   10    8 o   82.527   4.1031   22.878   2.2694   24.964   3.3187   21.046   3.1101   86.051   5.7428   79.003   5.8620 7.048241 8.206286 
1 1 1   10   10    9 o  104.206   3.7502   36.638   2.6211   35.508   3.7654   37.701   3.6507  102.633   5.4631  105.778   5.1391 -3.145271 7.500338 
1 1 1   10   10   10 o  353.262   4.5273  421.169   10.740  427.520   15.200  414.836   15.177  355.934   6.3589  350.590   6.4460 5.343628 9.054687 
1 1 1   10   10   11 o  191.096   3.6061  123.019   4.6276  122.224   6.5026  123.836   6.5872  190.472   5.0835  191.720   5.1161 -1.247467 7.212246 
1 1 1   10   10   12 o   72.338   4.9355   17.516   2.3803   16.347   3.1452   19.083   3.6414   69.558   6.7331   75.119   7.2182 -5.560928 9.871040 
1 1 1   10   10   13 o   46.696   6.4782   7.4782   1.9841   5.5686   2.6863   9.7700   2.9429   39.693   10.063   53.699   8.1606 -14.00581 12.95640 
1 1 1   10   10   14 f   35.054   7.0445   4.3179   1.7549   5.0261   2.3919   3.4922   2.5828   37.708   9.4609   32.401   10.440 5.307194 14.08892 
1 1 1   10   10   15 f  252.137   3.8927  214.593   6.5911  211.439   9.2926  217.786   9.3500  250.267   5.5289  254.007   5.4812 -3.740036 7.785370 
1 1 1   10   10   16 o   22.410   6.5676   0.4670   1.6078   0.5292   2.1345   0.3854   2.4444   21.920   9.0153   22.900   9.5530 -0.9801998 13.13524 
1 1 1   10   10   17 o   37.442   7.1062   4.9659   1.8237   4.8895   2.5426   5.0468   2.6172   37.152   9.9791   37.731   10.120 -0.5796204 14.21242 
1 1 1   10   10   18 o  169.796   3.5777   97.289   4.0771   95.943   5.6500   98.752   5.8892  168.584   4.9904  171.009   5.1280 -2.425293 7.155457 
1 1 1   10   10   19 o   25.214   6.6042   1.5362   1.5994  -0.5628   2.6150   2.7907   2.0216   21.565   9.4487   28.863   9.2294 -7.297684 13.20837 
1 1 1   10   10   20 o   24.484   6.9178   1.0512   1.7287   1.4893   2.3579   0.5420   2.5419   25.376   9.7833   23.593   9.7832 1.782818 13.83566 
1 1 1   10   10   21 o   57.337   5.1646   11.032   1.9356   10.566   2.4466   11.811   3.1646   55.813   6.5271   58.861   8.0056 -3.047291 10.32927 
1 1 1   10   10   22 o   81.637   9.5511   22.888   5.2364   0.0000   0.0000   22.888   5.2364  ?   ?    81.637   9.5511      ?      ? 
1 1 1   10   10   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10   24 o  125.626   5.2315   54.105   4.3524   55.809   5.7542   51.827   6.6539  128.123   6.6875  123.129   8.0468 4.993927 10.46295 
1 1 1   10   10   25 o   98.965   4.5696   32.946   2.9806   35.160   4.7537   31.512   3.8262  101.572   6.9688   96.357   5.9129 5.215164 9.139283 
1 1 1   10   10   26 o   37.809   7.6904   5.1054   2.0817   6.2217   2.9855   4.0492   2.9042   41.375   10.674   34.242   11.074 7.132896 15.38081 
1 1 1   10   10   27 f  133.897   3.6024   60.829   3.2389   60.406   4.5384   61.269   4.6238  133.431   5.0647  134.364   5.1242 -0.9324036 7.204736 
1 1 1   10   10   28 o   95.404   4.2484   31.172   2.7138   33.416   3.8022   28.842   3.8745   98.989   5.7195   91.818   6.2834 7.170097 8.496719 
1 1 1   10   10   29 o   50.897   5.7570   9.6726   1.7867   7.4107   2.8942   11.065   2.2711   44.960   9.8572   56.833   5.9504 -11.87360 11.51396 
1 1 1   10   11    0 o   56.070   9.8327   11.531   3.3620   0.0000   0.0000   11.531   3.3620   56.070   9.8327   56.070   9.8327 -0.000000 0.000000 
1 1 1   10   11    1 o  149.514   4.8778   80.471   4.3704   88.100   5.2766   63.801   7.7996  161.756   4.8574  137.272   8.4605 24.48405 9.755690 
1 1 1   10   11    2 o  297.270   5.2102  302.010   9.6549  308.044   11.722  289.284   17.024  302.298   5.7741  292.241   8.6743 10.05719 10.42038 
1 1 1   10   11    3 o   60.725   7.1838   13.249   2.2049   13.552   2.4553   11.984   5.0115   63.407   5.7659   58.043   13.160 5.364265 14.36752 
1 1 1   10   11    4 o  132.311   4.3152   56.477   3.1724   54.593   3.5633   63.675   6.9667  127.378   4.1655  137.244   7.5586 -9.866196 8.630435 
1 1 1   10   11    5 o  231.522   4.5805  182.283   5.9657  183.445   6.7981  178.392   12.442  233.465   4.3358  229.579   8.0700 3.885895 9.160995 
1 1 1   10   11    6 o   54.002   7.2731   10.220   2.0187   10.284   2.2371   9.9373   4.6838   55.212   6.0333   52.792   13.236 2.420597 14.54615 
1 1 1   10   11    7 o  198.577   4.5587  131.245   5.6051  128.371   6.6970  137.967   10.242  195.196   5.1087  201.958   7.5517 -6.762512 9.117428 
1 1 1   10   11    8 o  368.190   4.7932  458.462   11.818  468.015   16.211  447.628   17.264  372.378   6.4825  364.003   7.0623 8.375122 9.586411 
1 1 1   10   11    9 o   96.996   3.7170   31.755   2.4054   32.189   3.2346   31.219   3.5978   97.759   4.9268   96.234   5.5669 1.524841 7.433975 
1 1 1   10   11   10 o  229.008   3.7259  176.787   5.7292  181.197   8.1146  172.404   8.0900  231.865   5.2112  226.150   5.3267 5.714828 7.451894 
1 1 1   10   11   11 o   98.289   3.7787   32.547   2.4914   32.212   3.4338   32.919   3.6203   97.764   5.2300   98.815   5.4555 -1.051186 7.557404 
1 1 1   10   11   12 o  160.265   5.0900   98.212   4.7073   62.040   8.2392  115.741   5.7355  135.148   9.0779  185.382   4.6070 -50.23346 10.17999 
1 1 1   10   11   13 o  178.717   3.5980  107.546   4.3146  103.912   5.9510  111.573   6.2646  175.545   5.0479  181.888   5.1286 -6.343506 7.196090 
1 1 1   10   11   14 o  290.090   4.1235  284.185   8.0330  281.953   11.375  286.405   11.346  288.945   5.8621  291.234   5.8009 -2.289642 8.247086 
1 1 1   10   11   15 o  194.508   3.6601  127.647   4.7801  127.004   6.6870  128.319   6.8357  194.016   5.1322  195.002   5.2198 -0.9861298 7.320225 
1 1 1   10   11   16 o  205.209   3.7247  142.213   5.1326  143.662   7.2312  140.743   7.2861  206.272   5.2201  204.146   5.3145 2.126785 7.449408 
1 1 1   10   11   17 o   52.179   5.6122   9.7841   1.8345   12.088   2.4907   7.0524   2.7121   59.751   6.2069   44.607   9.3522 15.14435 11.22449 
1 1 1   10   11   18 o   58.662   4.8357   11.665   1.9043   11.544   2.6518   11.794   2.7365   58.354   6.7666   58.970   6.9100 -0.6157646 9.671404 
1 1 1   10   11   19 f   42.709   6.3663   6.4345   1.7559   6.1810   2.3276   6.7694   2.6751   41.794   8.5801   43.625   9.4076 -1.831230 12.73268 
1 1 1   10   11   20 o  113.435   3.6493   43.608   2.7716   40.599   3.9751   46.454   3.8664  109.582   5.4015  117.287   4.9087 -7.705322 7.298699 
1 1 1   10   11   21 o   66.507   4.6401   15.014   2.0721   14.720   2.9308   15.307   2.9301   65.849   6.6274   67.165   6.4961 -1.315704 9.280145 
1 1 1   10   11   22 o   74.054   6.0409   18.754   3.0034   18.648   4.1908   18.866   4.3064   73.854   8.4495   74.254   8.6359 -0.4001541 12.08189 
1 1 1   10   11   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11   24 o  113.381   6.2497   43.869   4.7321   47.567   7.1684   41.013   6.2998  117.505   9.0840  109.258   8.5859 8.247353 12.49943 
1 1 1   10   11   25 o   38.347   7.3062   5.4330   1.9994   7.0201   2.6551   3.3544   3.0386   44.286   9.2268   32.407   11.331 11.87893 14.61232 
1 1 1   10   11   26 o   36.074   7.3675   4.6290   1.8763   4.3233   2.5152   5.0125   2.8173   34.814   10.140   37.334   10.691 -2.520374 14.73497 
1 1 1   10   11   27 o   27.406   7.3785   1.7389   1.8714   0.8967   2.4110   3.0153   2.9680   23.715   9.6473   31.097   11.167 -7.382467 14.75691 
1 1 1   10   11   28 o   79.310   4.7378   21.905   2.4898   24.467   3.4055   18.963   3.6493   84.542   5.9982   74.079   7.3354 10.46266 9.475568 
1 1 1   10   12    0 o   40.755   12.596   7.0080   3.0176   0.0000   0.0000   7.0080   3.0176   40.755   12.596   40.755   12.596 -0.000000 0.000000 
1 1 1   10   12    1 o   80.201   7.1031   26.495   2.9733   31.969   3.5706   14.115   5.3699   97.385   5.4596   63.018   13.115 34.36666 14.20612 
1 1 1   10   12    2 o  192.319   5.4204  125.110   6.9981  120.331   9.8154  130.050   9.9802  188.569   7.7508  196.069   7.5794 -7.500046 10.84075 
1 1 1   10   12    3 o  224.741   4.8603  173.860   6.8613  180.292   8.4265  161.205   11.819  231.281   5.4252  218.201   8.0658 13.08025 9.720593 
1 1 1   10   12    4 o  156.258   4.8084   84.627   4.6961   88.845   5.7633   76.295   8.1008  162.380   5.2850  150.136   8.0344 12.24425 9.616758 
1 1 1   10   12    5 f  381.055   5.9546  493.587   14.336  497.169   17.562  486.434   24.819  383.699   6.8154  378.411   9.7664 5.288605 11.90928 
1 1 1   10   12    6 o   69.158   6.5581   16.158   2.9008   15.990   3.5839   16.478   4.9394   68.748   7.7624   69.567   10.572 -0.8190079 13.11612 
1 1 1   10   12    7 o  115.167   4.8424   44.180   3.3317   43.441   3.8894   46.217   6.4572  113.544   5.1007  116.790   8.2328 -3.246017 9.684813 
1 1 1   10   12    8 o  217.580   4.6390  158.920   6.2523  157.380   7.4944  162.445   11.340  216.099   5.1641  219.060   7.7081 -2.961029 9.278084 
1 1 1   10   12    9 o  112.422   3.5817   42.564   2.7017   40.083   3.7766   45.165   3.8664  109.061   5.1563  115.783   4.9725 -6.722008 7.163300 
1 1 1   10   12   10 o  186.241   4.0419  115.337   4.9079  123.800   8.0858  110.400   6.1756  191.485   6.2877  180.998   5.0806 10.48732 8.083825 
1 1 1   10   12   11 o  120.257   3.6387   48.720   2.9368   46.402   4.0897   51.188   4.2199  117.303   5.1915  123.212   5.0998 -5.909782 7.277387 
1 1 1   10   12   12 o  179.087   3.6245  108.203   4.3558  108.575   6.0469  107.803   6.2796  179.424   5.0184  178.751   5.2311 0.6727142 7.249026 
1 1 1   10   12   13 f   75.378   4.5865   19.343   2.2952   20.207   3.0663   18.242   3.4614   77.351   5.9028   73.405   7.0216 3.946426 9.173098 
1 1 1   10   12   14 f   37.772   5.9045   5.0015   1.4672   6.4183   2.1517   3.7702   2.0058   42.825   7.7675   32.719   8.8949 10.10629 11.80901 
1 1 1   10   12   15 o   92.348   3.9326   28.623   2.4277   26.877   3.2484   30.830   3.6537   89.196   5.4229   95.501   5.6968 -6.304573 7.865219 
1 1 1   10   12   16 o  169.225   3.5052   96.624   3.9809   97.814   5.7503   95.529   5.5166  170.211   5.0305  168.238   4.8827 1.972855 7.010437 
1 1 1   10   12   17 o  165.133   3.6376   91.837   4.0276   85.231   5.5441   99.220   5.8608  158.852   5.1969  171.413   5.0912 -12.56119 7.275174 
1 1 1   10   12   18 o  104.572   3.8665   36.968   2.7141   38.568   3.8761   35.428   3.8017  106.800   5.4042  102.344   5.5313 4.456032 7.733078 
1 1 1   10   12   19 o  207.887   3.7625  146.109   5.2523  146.739   7.3874  145.465   7.4692  208.351   5.2796  207.423   5.3619 0.9281464 7.524930 
1 1 1   10   12   20 o  159.268   3.6265   85.719   3.8785   86.862   5.5363   84.618   5.4351  160.307   5.1425  158.229   5.1148 2.078278 7.253069 
1 1 1   10   12   21 o  178.190   4.9608  108.524   5.9036  117.921   8.1996   98.410   8.5069  186.383   6.5508  169.997   7.4514 16.38570 9.921520 
1 1 1   10   12   22 o  114.132   5.0467   44.543   3.8490   48.730   5.3824   40.161   5.5062  119.740   6.6934  108.525   7.5550 11.21528 10.09349 
1 1 1   10   12   23 o   77.809   7.7339   21.250   4.0060   19.452   5.8921   22.796   5.4630   74.500   11.777   81.118   10.028 -6.617889 15.46773 
1 1 1   10   12   24 o  181.952   5.7732  113.151   7.0391  121.830   10.369  105.732   9.5865  188.380   8.1964  175.523   8.1326 12.85614 11.54643 
1 1 1   10   12   25 o   73.319   4.6723   18.425   2.2898   20.085   3.2019   16.687   3.2761   76.784   6.2092   69.854   6.9834 6.929955 9.344657 
1 1 1   10   12   26 o  131.406   3.7063   59.337   3.2308   64.445   4.3729   53.198   4.7941  137.852   4.7235  124.961   5.7127 12.89019 7.412602 
1 1 1   10   12   27 f  149.097   3.8340   75.739   3.8362   71.776   5.3638   79.888   5.4886  145.072   5.5055  153.122   5.3375 -8.049362 7.668054 
1 1 1   10   13    0 f  202.801   8.4884  139.480   11.515   0.0000   0.0000  139.480   11.515  202.801   8.4884  202.801   8.4884 -0.000000 0.000000 
1 1 1   10   13    1 o  142.816   5.6219   69.089   5.3510   58.304   7.4281   80.723   7.7150  131.152   8.4335  154.481   7.4364 -23.32922 11.24387 
1 1 1   10   13    2 o  217.629   5.4655  160.357   7.9854  164.815   11.282  155.882   11.304  220.686   7.6125  214.571   7.8445 6.115341 10.93101 
1 1 1   10   13    3 o  282.964   5.1652  273.347   9.2286  278.465   11.332  263.270   15.902  287.296   5.8735  278.632   8.4981 8.664093 10.33031 
1 1 1   10   13    4 f  157.885   4.5864   83.873   4.5094   83.352   5.4332   85.028   8.0840  157.268   5.1443  158.503   7.5945 -1.235443 9.172767 
1 1 1   10   13    5 o  248.606   4.8942  209.100   7.7078  209.555   9.4535  208.198   13.313  249.277   5.6470  247.934   7.9953 1.343018 9.788430 
1 1 1   10   13    6 o   47.929   8.6353   8.4889   2.7456   9.5607   3.3905   6.4470   4.6797   52.156   10.044   43.701   14.050 8.455204 17.27063 
1 1 1   10   13    7 o  193.120   4.6787  124.768   5.7131  122.436   6.9583  129.592   10.008  190.565   5.4371  195.675   7.6156 -5.109818 9.357349 
1 1 1   10   13    8 o   51.399   8.2572   8.4040   2.6299   6.6260   3.1355   12.623   4.8298   43.219   10.826   59.578   12.471 -16.35938 16.51450 
1 1 1   10   13    9 o  150.340   4.8159   78.069   4.3335   72.926   8.1330   80.108   5.1209  146.538   8.2643  154.143   4.9469 -7.604660 9.631734 
1 1 1   10   13   10 o  188.387   3.6404  119.675   4.6044  123.742   6.5728  115.756   6.4521  191.535   5.1099  185.238   5.1865 6.296707 7.280874 
1 1 1   10   13   11 o  107.066   3.7993   38.719   2.7275   41.131   3.8521   36.295   3.8624  110.429   5.1942  103.702   5.5460 6.727364 7.598571 
1 1 1   10   13   12 o   69.426   4.4264   16.285   2.0612   15.892   2.8326   16.728   3.0051   68.545   6.1534   70.307   6.3645 -1.762436 8.852785 
1 1 1   10   13   13 o  257.770   3.9853  224.639   6.8962  218.371   9.7838  230.827   9.7220  254.167   5.7318  261.373   5.5386 -7.205826 7.970603 
1 1 1   10   13   14 o   58.379   4.7636   11.570   1.8388   11.638   2.4036   11.473   2.8553   58.639   6.1036   58.119   7.3153 0.5198784 9.527266 
1 1 1   10   13   15 o  105.758   3.7229   37.777   2.6439   37.475   3.7544   38.073   3.7240  105.334   5.3073  106.182   5.2223 -0.8473969 7.445832 
1 1 1   10   13   16 o  127.823   3.6626   55.251   3.1400   58.695   4.4526   51.845   4.4286  131.811   5.0300  123.835   5.3251 7.975800 7.325191 
1 1 1   10   13   17 o  125.399   3.7176   53.102   3.1287   52.273   4.3340   54.005   4.5213  124.388   5.1882  126.411   5.3258 -2.022957 7.435183 
1 1 1   10   13   18 o  104.426   3.9884   36.941   2.7941   38.334   3.9186   35.501   3.9852  106.454   5.4813  102.399   5.7951 4.054634 7.976721 
1 1 1   10   13   19 f   43.806   5.8072   6.6858   1.6660   6.4135   2.4492   6.9202   2.2727   42.531   8.8623   45.081   7.5069 -2.550617 11.61441 
1 1 1   10   13   20 o  163.722   4.9596   90.199   5.4075   84.314   7.1161   98.242   8.3186  157.549   6.7257  169.895   7.2908 -12.34555 9.919198 
1 1 1   10   13   21 o  125.679   5.0320   53.857   4.2069   54.408   5.5962   53.141   6.3794  126.543   6.5851  124.816   7.6106 1.727127 10.06405 
1 1 1   10   13   22 o  211.276   3.8270  151.268   5.4295  154.296   7.7020  148.277   7.6550  213.391   5.3745  209.161   5.4497 4.230408 7.654030 
1 1 1   10   13   23 f   79.697   4.2920   21.558   2.2942   20.073   3.1872   23.156   3.3050   76.835   6.1767   82.559   5.9610 -5.724220 8.584011 
1 1 1   10   13   24 o   49.350   9.6456   9.1394   3.3552   7.1294   4.9940   10.793   4.5299   44.623   14.529   54.077   12.691 -9.454361 19.29113 
1 1 1   10   13   25 f   97.430   6.9260   32.557   4.4861   38.881   6.9366   28.009   5.8817  105.399   9.7997   89.461   9.7898 15.93768 13.85192 
1 1 1   10   13   26 o   77.558   4.5999   20.740   2.3735   21.584   3.1893   19.691   3.5535   79.463   5.9763   75.653   6.9943 3.810791 9.199768 
1 1 1   10   14    0 o  102.832   8.6425   36.432   5.8714   0.0000   0.0000   36.432   5.8714  102.832   8.6425  102.832   8.6425 -0.000000 0.000000 
1 1 1   10   14    1 o  175.554   5.3518  104.336   6.3065  100.512   8.9131  108.170   8.9245  172.307   7.7026  178.801   7.4322 -6.494324 10.70362 
1 1 1   10   14    2 o  198.502   5.4583  133.444   7.2685  141.433   10.332  125.617   10.227  204.425   7.5262  192.578   7.9076 11.84702 10.91667 
1 1 1   10   14    3 o   87.324   6.1142   27.710   3.2709   31.482   4.0663   20.796   5.5056   96.558   6.2707   78.089   10.498 18.46955 12.22850 
1 1 1   10   14    4 o  227.012   4.8967  177.174   6.9898  182.952   8.5823  165.790   12.046  232.900   5.4871  221.125   8.1118 11.77463 9.793307 
1 1 1   10   14    5 o  112.938   5.0588   42.125   3.5528   40.483   4.2441   45.970   6.4945  109.511   5.7708  116.366   8.3105 -6.854942 10.11767 
1 1 1   10   14    6 o  206.920   4.6705  139.949   6.1974  129.424   7.5800  161.169   10.763  195.767   5.7655  218.074   7.3495 -22.30693 9.341073 
1 1 1   10   14    7 f  260.794   5.2277  232.933   8.8264  240.067   11.192  221.198   14.355  266.479   6.2540  255.109   8.3787 11.37064 10.45537 
1 1 1   10   14    8 o  174.016   5.4472  102.630   6.3631   98.480   8.9079  106.953   9.0925  170.409   7.7838  177.624   7.6224 -7.215836 10.89438 
1 1 1   10   14    9 o  178.171   5.7362  107.790   6.8624  110.614   9.7950  105.067   9.6172  180.470   8.0818  175.872   8.1426 4.597855 11.47242 
1 1 1   10   14   10 f   81.886   8.1621   23.151   4.4756   21.203   6.3356   25.092   6.3232   78.347   12.041   85.424   11.022 -7.077080 16.32412 
1 1 1   10   14   11 o  253.060   3.9472  216.369   6.7036  205.704   9.4080  227.368   9.5542  246.698   5.6786  259.421   5.4840 -12.72264 7.894338 
1 1 1   10   14   12 f   81.647   4.1457   22.689   2.2563   24.042   3.0709   21.103   3.3261   84.352   5.4209   78.943   6.2737 5.408104 8.291314 
1 1 1   10   14   13 o  165.297   3.4931   92.243   3.8731   92.705   5.3568   91.738   5.6064  165.752   4.8123  164.842   5.0644 0.9101257 6.986134 
1 1 1   10   14   14 o  225.333   3.7675  171.531   5.7001  169.647   7.9628  173.511   8.1632  224.074   5.2915  226.592   5.3644 -2.517960 7.535090 
1 1 1   10   14   15 o   80.090   4.1688   21.804   2.2320   22.864   3.0637   20.604   3.2583   82.211   5.5491   77.968   6.2228 4.242577 8.337594 
1 1 1   10   14   16 o  172.027   3.5828   99.877   4.1374   97.040   5.7514  102.921   5.9564  169.500   5.0526  174.555   5.0811 -5.054916 7.165620 
1 1 1   10   14   17 o   77.065   4.3954   19.873   2.2446   15.777   3.0080   25.019   3.3716   68.179   6.5696   85.951   5.8410 -17.77278 8.790734 
1 1 1   10   14   18 o  115.026   3.5258   44.626   2.7206   46.336   3.9638   43.102   3.7407  117.099   5.0405  112.954   4.9313 4.145157 7.051541 
1 1 1   10   14   19 o   49.577   6.8653   9.1227   2.2253   13.485   3.1002   4.4864   3.1960   62.932   7.3354   36.221   11.607 26.71089 13.73065 
1 1 1   10   14   20 o  119.781   4.9476   48.840   3.9401   48.847   5.2188   48.831   6.0087  119.906   6.4809  119.657   7.4774 0.2494583 9.895161 
1 1 1   10   14   21 o  102.032   3.9236   35.357   2.6666   35.809   3.5647   34.782   4.0181  102.840   5.1615  101.224   5.9108 1.615616 7.847164 
1 1 1   10   14   22 f   68.778   4.6433   15.907   2.1275   14.486   2.8003   17.847   3.2719   65.220   6.3933   72.335   6.7353 -7.115234 9.286510 
1 1 1   10   14   23 o  144.496   3.7738   70.858   3.6618   72.098   5.2008   69.638   5.1567  145.757   5.3131  143.236   5.3608 2.521011 7.547668 
1 1 1   10   14   24 o  173.221   4.7540  102.608   5.1169  102.345   6.1646  103.188   9.1749  173.513   5.2903  172.930   7.9002 0.5827789 9.507914 
1 1 1   10   14   25 o   40.402   7.8288   0.8318   2.3463   14.756   5.3565  -2.4743   2.6100   62.665   13.147   18.139   8.5032 44.52633 15.65756 
1 1 1   10   14   26 o   51.391   5.6303   9.1842   1.9404   9.0277   2.6655   9.3607   2.8302   50.965   7.7878   51.816   8.1333 -0.8517647 11.26052 
1 1 1   10   15    0 o   74.056   11.121   19.788   5.1633   0.0000   0.0000   19.788   5.1633   74.056   11.121   74.056   11.121 -0.000000 0.000000 
1 1 1   10   15    1 o  138.351   5.6682   64.807   5.2593   69.496   7.6467   60.598   7.2451  143.099   7.9569  133.604   8.0748 9.495407 11.33643 
1 1 1   10   15    2 o  304.260   5.3433  318.854   10.056  327.311   12.157  300.531   17.895  311.336   5.8145  297.184   8.9663 14.15228 10.68663 
1 1 1   10   15    3 f  181.143   4.4506  113.624   4.5275  115.996   5.1760  105.897   9.3422  185.598   4.1527  176.688   7.8732 8.910675 8.901242 
1 1 1   10   15    4 o   65.718   6.1420   13.960   1.9563   13.653   2.1170   15.757   5.1183   63.636   4.9537   67.800   11.241 -4.163773 12.28409 
1 1 1   10   15    5 o   73.494   5.6345   16.879   2.1524   16.106   2.3588   20.723   5.2608   69.103   5.0828   77.886   10.058 -8.782898 11.26909 
1 1 1   10   15    6 o  116.152   4.5774   46.103   2.8866   46.423   3.2461   44.894   6.3099  117.394   4.1174  114.910   8.1766 2.483704 9.154794 
1 1 1   10   15    7 o  109.242   5.2801   40.276   2.9046   40.153   3.1861   40.885   7.0669  109.146   4.3467  109.338   9.6242 -0.1917496 10.56024 
1 1 1   10   15    8 o  142.561   4.8303   69.550   3.6771   69.991   4.1118   67.790   8.2164  144.110   4.2486  141.012   8.6763 3.098251 9.660668 
1 1 1   10   15    9 o  110.779   5.4123   42.246   3.3397   42.685   3.7962   40.741   7.0244  112.451   5.0268  109.107   9.5866 3.343964 10.82460 
1 1 1   10   15   10 o  119.554   6.4629   48.830   5.1869   50.817   7.4345   46.946   7.2401  121.936   9.0787  117.172   9.2008 4.763924 12.92584 
1 1 1   10   15   11 o   68.776   9.3613   16.877   4.1501   17.891   6.2126   16.059   5.5770   70.570   13.602   66.982   12.866 3.587944 18.72251 
1 1 1   10   15   12 o   49.406   8.0715   11.197   2.6463   1.0504   5.7435   13.932   2.9816   34.746   14.580   64.066   6.9299 -29.31974 16.14299 
1 1 1   10   15   13 o   33.535   6.2394   3.9329   1.4009   3.7164   1.8003   4.2653   2.2305   32.385   8.2537   34.685   9.3593 -2.300194 12.47875 
1 1 1   10   15   14 o  100.026   3.7951   33.646   2.5324   32.428   3.3667   35.233   3.8431   97.981   5.1164  102.070   5.6065 -4.088524 7.590151 
1 1 1   10   15   15 o  160.967   3.5477   87.646   3.8304   91.789   5.3864   83.408   5.4482  164.849   4.8654  157.085   5.1645 7.764084 7.095381 
1 1 1   10   15   16 o   69.636   4.0976   16.702   1.8809   14.438   2.8166   18.524   2.5270   65.236   6.4290   74.036   5.0823 -8.799728 8.195278 
1 1 1   10   15   17 o   71.355   4.1177   16.849   1.9116   15.750   2.3881   18.807   3.1892   68.253   5.2101   74.456   6.3780 -6.203667 8.235496 
1 1 1   10   15   18 o   61.225   5.6697   12.374   2.2504   11.272   2.7872   14.438   3.8142   57.539   7.2130   64.911   8.7496 -7.371407 11.33945 
1 1 1   10   15   19 f  183.357   4.8010  114.343   5.9060  112.201   8.1434  116.719   8.5783  181.588   6.6777  185.125   6.8999 -3.537094 9.602093 
1 1 1   10   15   20 o  123.746   4.3980   49.807   3.3194   46.976   3.8942   57.330   6.3479  117.853   4.9202  129.639   7.2912 -11.78545 8.796074 
1 1 1   10   15   21 o   83.121   4.2229   23.511   2.3531   23.442   3.2308   23.590   3.4340   83.023   5.7945   83.218   6.1446 -0.1954803 8.445849 
1 1 1   10   15   22 f  100.895   3.8953   34.565   2.6378   34.979   3.8071   34.183   3.6581  101.459   5.5874  100.331   5.4291 1.128235 7.790626 
1 1 1   10   15   23 o  122.350   3.7712   50.961   3.0954   52.812   4.3363   49.037   4.4200  124.662   5.1795  120.038   5.4828 4.623436 7.542478 
1 1 1   10   15   24 f   79.352   4.3522   21.531   2.3177   20.444   3.2266   22.689   3.3313   77.269   6.2179   81.434   6.0914 -4.165085 8.704446 
1 1 1   10   16    0 o  125.530   4.8568   53.275   4.0805   0.0000   0.0000   53.275   4.0805  125.530   4.8568  125.530   4.8568 -0.000000 0.000000 
1 1 1   10   16    1 o  150.052   4.6724   78.484   4.2340   81.615   5.0513   71.087   7.7634  155.536   4.8360  144.568   7.9963 10.96767 9.344895 
1 1 1   10   16    2 o  128.173   4.7914   56.817   3.6941   58.340   4.3802   53.064   6.8750  131.483   4.9606  124.862   8.1989 6.621582 9.582713 
1 1 1   10   16    3 o  169.922   4.6153   99.097   4.7646  100.939   5.6729   94.687   8.7784  172.959   4.8839  166.884   7.8326 6.075180 9.230550 
1 1 1   10   16    4 o  116.766   4.6519   43.417   3.1966   40.703   3.6650   52.045   6.5348  109.820   4.9693  123.712   7.8655 -13.89148 9.303756 
1 1 1   10   16    5 o  170.133   4.7584   96.067   4.8363   93.711   5.6366  102.640   9.4162  166.614   5.0374  173.652   8.0743 -7.037781 9.516823 
1 1 1   10   16    6 o  210.363   4.8566  149.523   6.1862  148.764   7.3048  151.449   11.633  209.878   5.1826  210.849   8.2151 -0.9714355 9.713295 
1 1 1   10   16    7 f  219.286   5.1521  163.188   6.6259  163.056   7.6878  163.567   13.066  219.721   5.2100  218.852   8.8899 0.8688507 10.30413 
1 1 1   10   16    8 o   80.470   6.4030   22.587   2.7521   22.913   3.0858   21.319   6.0842   82.340   5.5804   78.601   11.526 3.739029 12.80607 
1 1 1   10   16    9 f   43.026   8.4725   5.7477   1.8903   5.4929   2.0220   7.5158   5.3266   39.501   7.8981   46.552   14.992 -7.051144 16.94494 
1 1 1   10   16   10 f   83.205   5.9335   20.045   2.5419   18.315   2.7597   29.722   6.5279   73.572   5.5855   92.838   10.470 -19.26672 11.86693 
1 1 1   10   16   11 o  121.803   6.5041   50.812   5.3193   49.563   7.5130   52.067   7.5322  120.275   9.3012  123.331   9.0941 -3.055649 13.00829 
1 1 1   10   16   12 o   95.210   6.8936   30.669   4.3179   33.227   6.9431   29.056   5.5138   98.233   10.525   92.186   8.9062 6.047546 13.78723 
1 1 1   10   16   13 o   91.112   6.7296   28.447   4.1125   30.485   5.9564   26.591   5.6851   94.246   9.4108   87.978   9.6221 6.267830 13.45918 
1 1 1   10   16   14 o   50.453   4.8304   8.6269   1.6243   7.2600   2.2364   10.153   2.3631   46.200   7.2081   54.706   6.4322 -8.506584 9.660735 
1 1 1   10   16   15 o   27.329   6.7340   2.3159   1.5841   3.2574   1.9334   0.3928   2.7632   30.534   8.8896   24.125   10.117 6.408689 13.46796 
1 1 1   10   16   16 o   56.507   4.7705   10.681   1.7950   9.0831   2.3839   12.773   2.7276   51.690   6.8675   61.323   6.6233 -9.632572 9.540957 
1 1 1   10   16   17 o  183.179   4.7492  114.508   5.8189  120.491   8.0237  107.871   8.4514  188.368   6.3427  177.990   7.0703 10.37823 9.498402 
1 1 1   10   16   18 o   86.513   4.8378   24.746   2.7496   22.104   3.4781   29.150   4.4901   80.612   6.4246   92.413   7.2348 -11.80048 9.675606 
1 1 1   10   16   19 o  134.568   4.2519   61.054   3.6914   59.944   4.6007   63.059   6.1850  133.064   5.1484  136.073   6.7683 -3.009338 8.503830 
1 1 1   10   16   20 o  150.808   3.6609   77.114   3.7064   75.359   5.1575   78.989   5.3301  149.042   5.1527  152.574   5.2019 -3.532104 7.321901 
1 1 1   10   16   21 o   68.971   4.8389   16.003   2.2089   14.759   2.8497   17.877   3.4964   65.740   6.4547   72.202   7.2107 -6.462769 9.677710 
1 1 1   10   16   22 f  125.889   3.8313   54.066   3.2283   58.936   4.5566   49.158   4.5744  131.675   5.1528  120.103   5.6714 11.57202 7.662667 
1 1 1   10   16   23 o   57.448   5.2995   11.510   2.0211   12.262   2.7226   10.587   3.0164   59.706   6.7901   55.191   8.1383 4.515297 10.59892 
1 1 1   10   17    0 o   59.954   8.2215   12.810   3.1335   0.0000   0.0000   12.810   3.1335   59.954   8.2215   59.954   8.2215 -0.000000 0.000000 
1 1 1   10   17    1 o  167.798   4.4996   95.349   5.0700   97.000   7.1766   93.704   7.1636  169.259   6.3135  166.337   6.4128 2.921890 8.999165 
1 1 1   10   17    2 o   76.574   6.2972   19.852   3.2383   19.852   3.2383   0.0000   0.0000   76.574   6.2972  ?   ?       ?      ? 
1 1 1   10   17    3 o   50.917   7.2907   8.8019   2.4930   8.8019   2.4930   0.0000   0.0000   50.917   7.2907  ?   ?       ?      ? 
1 1 1   10   17    4 o  125.868   4.1235   53.390   3.4856   53.390   3.4856   0.0000   0.0000  125.868   4.1235  ?   ?       ?      ? 
1 1 1   10   17    5 o   84.847   4.8673   24.302   2.7734   24.302   2.7734   0.0000   0.0000   84.847   4.8673  ?   ?       ?      ? 
1 1 1   10   17    6 o  203.618   4.5349  142.661   5.0928  144.267   5.7673  136.973   10.852  206.844   4.1518  200.391   8.0638 6.453094 9.069829 
1 1 1   10   17    7 o  131.119   4.6015   55.707   3.2631   53.998   3.6323   62.856   7.4279  126.526   4.2747  135.711   8.1500 -9.185249 9.203060 
1 1 1   10   17    8 o   26.528   8.1371   0.0254   1.7035  -0.1736   1.8001   1.7314   5.2718   18.453   7.9641   34.603   14.192 -16.14989 16.27412 
1 1 1   10   17    9 o   92.965   5.8343   30.270   2.5718   30.620   2.7936   28.329   6.5874   95.285   4.3656   90.646   10.821 4.639229 11.66858 
1 1 1   10   17   10 o   76.720   6.6393   20.231   2.5092   20.252   2.7419   20.123   6.2230   77.398   5.2751   76.042   12.186 1.356445 13.27857 
1 1 1   10   17   11 o  226.222   5.0255  177.641   6.8541  182.601   8.1429  165.585   12.695  232.405   5.2172  220.040   8.5909 12.36450 10.05101 
1 1 1   10   17   12 o  130.508   4.1840   57.607   3.4981   57.408   4.3369   57.977   5.9176  130.355   4.9541  130.660   6.7438 -0.3058014 8.367938 
1 1 1   10   17   13 o   91.341   7.5803   30.176   4.4020   20.386   6.4698   38.614   6.0068   76.394   12.611  106.287   8.4153 -29.89304 15.16066 
1 1 1   10   17   14 f   62.202   9.2783   13.969   3.7450   15.046   5.5438   13.065   5.0792   64.402   13.260   60.002   12.982 4.400162 18.55666 
1 1 1   10   17   15 f   73.685   4.4047   18.819   2.1267   20.820   2.8193   16.176   3.2394   78.432   5.3526   68.939   6.9969 9.492714 8.809470 
1 1 1   10   17   16 o  137.691   4.4524   64.436   4.0986   64.272   5.5379   64.634   6.0946  137.577   5.9939  137.805   6.5855 -0.2281952 8.904789 
1 1 1   10   17   17 o   76.689   4.9834   20.258   2.5240   21.484   3.3460   18.641   3.8446   79.526   6.2651   73.853   7.7516 5.673103 9.966860 
1 1 1   10   17   18 o   58.552   6.2049   12.469   2.0938   13.071   2.4857   10.999   3.8847   61.968   5.9730   55.136   10.878 6.832378 12.40972 
1 1 1   10   17   19 o   96.095   3.9749   31.814   2.5275   36.502   3.4881   26.632   3.6676  103.770   5.0052   88.420   6.1764 15.35001 7.949839 
1 1 1   10   17   20 o  152.979   3.6241   79.561   3.7191   81.786   5.1892   77.211   5.3330  155.229   4.9778  150.728   5.2685 4.501099 7.248142 
1 1 1   10   17   21 o   50.139   5.3399   8.4765   1.7386   7.9386   2.1674   9.4472   2.9116   48.101   6.7094   52.177   8.3091 -4.075489 10.67979 
1 1 1   10   17   22 f  180.037   3.7673  110.696   4.5495  114.472   6.3583  106.734   6.5125  183.271   5.1660  176.803   5.4849 6.467957 7.534670 
1 1 1   10   18    0 o   87.732   5.3425   26.215   3.1210   0.0000   0.0000   26.215   3.1210   87.732   5.3425   87.732   5.3425 -0.000000 0.000000 
1 1 1   10   18    1 o  117.103   3.6705   46.522   2.8721   41.568   4.0887   51.347   4.0354  110.881   5.4908  123.325   4.8724 -12.44365 7.340934 
1 1 1   10   18    2 o  101.953   5.6646   34.137   3.2967   33.043   3.7479   37.877   6.9301   98.843   5.6461  105.063   9.8220 -6.219917 11.32915 
1 1 1   10   18    3 f  242.093   4.7949  198.620   6.4686  198.438   7.3318  199.258   13.742  242.542   4.5012  241.645   8.4678 0.8969574 9.589845 
1 1 1   10   18    4 o  159.251   4.4935   85.984   3.9477   86.016   4.4582   85.867   8.4961  159.737   4.1559  158.765   7.9684 0.9716187 8.987021 
1 1 1   10   18    5 o   26.618   7.7285   1.2167   1.9123   1.6605   2.1234  -0.6886   4.3999   25.116   9.3744   28.119   12.290 -3.002930 15.45702 
1 1 1   10   18    6 o   66.236   6.0176   12.340   2.2203   10.582   2.4558   20.211   5.1964   55.844   6.5482   76.627   10.098 -20.78383 12.03518 
1 1 1   10   18    7 o  105.619   4.9257   37.686   3.4939   37.686   3.4939   0.0000   0.0000  105.619   4.9257  ?   ?       ?      ? 
1 1 1   10   18    8 o   44.637   6.3009   6.7568   1.8888   6.7568   1.8888   0.0000   0.0000   44.637   6.3009  ?   ?       ?      ? 
1 1 1   10   18    9 f  155.005   5.8099   81.358   6.0479   81.358   6.0479   0.0000   0.0000  155.005   5.8099  ?   ?       ?      ? 
1 1 1   10   18   10 o   76.369   6.1601   19.771   3.1594   19.771   3.1594   0.0000   0.0000   76.369   6.1601  ?   ?       ?      ? 
1 1 1   10   18   11 o  135.732   5.5998   62.365   5.1045   62.365   5.1045   0.0000   0.0000  135.732   5.5998  ?   ?       ?      ? 
1 1 1   10   18   12 o  107.458   5.1080   39.046   3.6862   39.046   3.6862   0.0000   0.0000  107.458   5.1080  ?   ?       ?      ? 
1 1 1   10   18   13 f   96.969   3.7397   31.799   2.4334   31.151   3.3629   32.511   3.5257   95.943   5.2192   97.995   5.3574 -2.052223 7.479388 
1 1 1   10   18   14 o   67.441   9.7314   16.862   4.1659   14.982   6.8698   17.956   5.2391   63.082   16.148   71.801   10.865 -8.719078 19.46274 
1 1 1   10   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   18   16 o  100.120   4.5902   34.150   3.0262   33.963   3.9098   34.430   4.7795   99.932   5.8258  100.309   7.0950 -0.3771591 9.180336 
1 1 1   10   18   17 o  211.261   4.3917  152.943   5.9612  155.249   7.4550  148.855   9.9272  213.939   5.1888  208.582   7.0869 5.357071 8.783394 
1 1 1   10   18   18 o   80.850   3.9299   21.946   2.1193   19.694   2.8073   24.930   3.2316   76.103   5.4929   85.598   5.6217 -9.494377 7.859711 
1 1 1   10   18   19 o   79.373   3.9510   21.510   2.0997   22.199   2.8899   20.739   3.0559   80.775   5.3274   77.970   5.8360 2.804710 7.901943 
1 1 1   10   18   20 o  130.475   3.5091   58.398   3.0424   62.368   4.1105   53.589   4.5243  135.564   4.5150  125.386   5.3730 10.17758 7.018136 
1 1 1   10   19    0 o   35.323   11.497   5.3860   2.4138   0.0000   0.0000   5.3860   2.4138   35.323   11.497   35.323   11.497 -0.000000 0.000000 
1 1 1   10   19    1 o  166.405   3.4940   93.210   3.8751   78.268   5.3140  110.177   5.6629  152.160   5.2003  180.650   4.6678 -28.48991 6.987965 
1 1 1   10   19    2 o  177.673   5.2260  104.978   6.0070   98.752   7.4519  116.532   10.151  170.593   6.5045  184.753   8.1814 -14.16054 10.45196 
1 1 1   10   19    3 o  123.086   4.9798   47.013   3.3516   44.091   3.7220   59.540   7.7063  114.254   4.8508  131.919   8.6985 -17.66559 9.959599 
1 1 1   10   19    4 o   80.773   5.4957   21.221   2.4765   20.453   2.7859   24.111   5.4069   77.770   5.3341   83.776   9.6103 -6.006371 10.99135 
1 1 1   10   19    5 o  222.428   4.5999  167.031   5.7203  166.338   6.4870  169.457   12.130  222.042   4.3502  222.815   8.1062 -0.7734070 9.199712 
1 1 1   10   19    6 f  229.790   4.7668  183.273   6.0959  186.541   6.9403  172.239   12.752  235.123   4.3953  224.456   8.4599 10.66670 9.533521 
1 1 1   10   19    7 o   49.437   7.4936   7.7751   1.6086   7.5477   1.6999   9.7225   4.9752   47.236   5.3585   51.638   13.996 -4.401939 14.98715 
1 1 1   10   19    8 o  136.128   4.5475   62.483   3.2643   62.224   3.6263   63.587   7.4941  135.845   3.9749  136.411   8.1805 -0.5665894 9.095078 
1 1 1   10   19    9 o   42.915   8.3131   5.1166   1.4853   4.9007   1.5388   8.0634   5.6838   38.016   6.0272   47.815   15.495 -9.798695 16.62623 
1 1 1   10   19   10 o   75.397   6.7573   18.999   2.2115   18.817   2.3526   20.378   6.4827   74.624   4.6944   76.169   12.673 -1.545036 13.51469 
1 1 1   10   19   11 f   56.167   7.3776   10.128   1.9514   9.7083   2.1026   12.738   5.2420   53.484   5.8537   58.851   13.544 -5.366566 14.75517 
1 1 1   10   19   12 o   55.024   7.2463   11.935   1.9878   12.691   2.2092   8.7223   4.5561   61.209   5.3744   48.839   13.459 12.37043 14.49267 
1 1 1   10   19   13 o  127.300   4.4982   54.913   3.7817   54.034   4.9038   56.203   5.9404  126.186   5.7867  128.414   6.8883 -2.227325 8.996339 
1 1 1   10   19   14 f  111.259   4.3586   42.461   3.2221   44.457   4.3198   39.958   4.8374  114.361   5.6246  108.156   6.6599 6.205223 8.717267 
1 1 1   10   19   15 o   95.188   5.5894   30.784   3.5731   30.784   3.5731   0.0000   0.0000   95.188   5.5894  ?   ?       ?      ? 
1 1 1   10   19   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   19   17 o   46.340   11.364   7.9236   3.5095   0.0000   0.0000   7.9236   3.5095  ?   ?    46.340   11.364      ?      ? 
1 1 1   10   19   18 o   38.328   6.3880   5.5942   1.6842   7.1710   2.1708   3.2099   2.6693   45.633   7.0834   31.022   10.632 14.61026 12.77594 
1 1 1   10   19   19 o   44.532   10.861   7.3697   3.2190   0.0000   0.0000   7.3697   3.2190  ?   ?    44.532   10.861      ?      ? 
1 1 1   10   20    0 f   86.449   5.7720   25.538   3.3168   0.0000   0.0000   25.538   3.3168   86.449   5.7720   86.449   5.7720 -0.000000 0.000000 
1 1 1   10   20    1 o   39.490   6.7164   5.6684   1.7581   6.3529   2.3222   4.7492   2.6910   42.378   8.4559   36.603   10.437 5.774872 13.43289 
1 1 1   10   20    2 o   24.104   7.6486   0.0569   1.7802   0.5429   1.8785  -4.2266   5.5772   20.727   8.4831   27.480   12.730 -6.752985 15.29722 
1 1 1   10   20    3 o  213.338   4.8536  153.458   6.2304  151.814   7.3183  157.787   11.876  211.870   5.1434  214.806   8.2326 -2.935669 9.707179 
1 1 1   10   20    4 o   66.076   7.2786   17.885   2.1606   19.138   2.3745   11.859   5.2079   75.266   4.6977   56.885   13.778 18.38093 14.55716 
1 1 1   10   20    5 o   67.815   5.0265   14.785   1.9686   14.006   2.2404   17.424   4.1235   64.341   5.1849   71.290   8.6128 -6.949738 10.05306 
1 1 1   10   20    6 o   36.793   7.0502   5.2887   1.3881   5.6468   1.4661   2.1915   4.3116   40.835   5.3461   32.751   13.048 8.084545 14.10031 
1 1 1   10   20    7 o   26.008   6.7944   1.7975   1.2757   1.7880   1.3974   1.8452   3.1250   23.350   7.6893   28.667   11.204 -5.316658 13.58874 
1 1 1   10   20    8 o   60.437   6.6776   10.171   1.7270   9.4322   1.8216   16.739   5.4294   52.783   5.1388   68.092   12.327 -15.30981 13.35512 
1 1 1   10   20    9 o   35.289   8.5712   3.1450   1.5020   2.9802   1.5595   5.2543   5.5804   29.038   7.8218   41.539   15.254 -12.50028 17.14235 
1 1 1   10   20   10 o   48.834   8.0372   3.3668   1.5463   2.4179   1.5938   18.573   6.3802   26.523   8.1554   71.145   13.852 -44.62239 16.07432 
1 1 1   10   20   11 f  128.361   4.6261   55.462   3.1776   54.954   3.5434   57.549   7.1811  127.507   4.1380  129.215   8.2753 -1.707993 9.252269 
1 1 1   10   20   12 o  102.703   4.4745   35.687   3.0862   35.687   3.0862   0.0000   0.0000  102.703   4.4745  ?   ?       ?      ? 
1 1 1   10   20   13 o  186.498   5.9229  118.420   7.4183  118.420   7.4183   0.0000   0.0000  186.498   5.9229  ?   ?       ?      ? 
1 1 1   10   20   14 o   69.076   6.8276   16.349   3.1672   0.0000   0.0000   16.349   3.1672  ?   ?    69.076   6.8276      ?      ? 
1 1 1   10   20   15 o   46.801   8.7938   7.5205   2.1100   8.1345   6.0771   7.4364   2.2500   47.109   16.043   46.492   7.2062 0.6168747 17.58758 
1 1 1   10   20   16 o  107.335   6.1642   40.536   4.3079   41.684   5.5136   38.738   6.9021  109.839   7.4746  104.830   9.8040 5.009071 12.32837 
1 1 1   10   20   17 o   39.474   10.436   4.4503   3.5723   7.5318   6.2021   2.9206   4.3699   45.374   16.158   33.574   13.211 11.80067 20.87154 
1 1 1   10   21    0 o   93.158   5.4209   29.562   3.3652   0.0000   0.0000   29.562   3.3652   93.158   5.4209   93.158   5.4209 -0.000000 0.000000 
1 1 1   10   21    1 f   89.587   3.7893   26.864   2.2650   23.225   3.0340   31.445   3.4042   82.800   5.4562   96.374   5.2598 -13.57407 7.578590 
1 1 1   10   21    2 o   66.724   7.6311   14.604   2.3379   14.163   2.5173   17.370   6.3060   64.624   5.8002   68.824   14.117 -4.199471 15.26218 
1 1 1   10   21    3 o  117.600   4.9659   44.846   3.3158   42.981   3.7531   51.476   7.0783  112.727   4.9576  122.473   8.6059 -9.745659 9.931713 
1 1 1   10   21    4 o   78.611   6.6742   19.909   2.2702   19.493   2.4077   23.243   6.8160   75.934   4.7214   81.289   12.485 -5.354858 13.34839 
1 1 1   10   21    5 f  233.150   5.1161  186.080   7.5672  186.956   9.3063  184.370   13.000  234.620   5.9064  231.681   8.3554 2.938828 10.23216 
1 1 1   10   21    6 o  108.787   5.7933   42.595   3.9610   47.339   4.9921   34.534   6.5080  117.877   6.3062   99.697   9.7201 18.17971 11.58655 
1 1 1   10   21    7 o  118.583   5.3562   47.104   4.0689   44.544   4.9911   52.178   7.0260  114.237   6.5057  122.930   8.5106 -8.693115 10.71235 
1 1 1   10   21    8 o   33.665   9.1076   3.1473   2.7757   4.1614   3.1910  -0.0057   5.6265   34.968   11.625   32.362   14.023 2.605499 18.21517 
1 1 1   10   21    9 o  107.419   5.7399   39.459   3.8020   39.066   4.5460   40.374   6.9356  107.051   6.3233  107.787   9.5813 -0.7361526 11.47976 
1 1 1   10   21   10 o   84.677   7.5264   24.662   4.2276   21.863   5.4798   28.776   6.6444   78.978   10.332   90.375   10.947 -11.39706 15.05284 
1 1 1   10   21   11 o  147.438   8.2201   75.160   8.1391   75.160   8.1391   0.0000   0.0000  147.438   8.2201  ?   ?       ?      ? 
1 1 1   10   21   12 o   60.046   12.912   13.462   5.0522   13.462   5.0522   0.0000   0.0000   60.046   12.912  ?   ?       ?      ? 
1 1 1   10   21   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21   14 o  112.377   6.5365   44.089   4.8660   46.260   7.5968   42.578   6.3365  114.341   9.8932  110.413   8.5455 3.927582 13.07290 
1 1 1   10   22    0 o   65.555   3.9259   14.627   1.7142   0.0000   0.0000   14.627   1.7142   65.555   3.9259   65.555   3.9259 -0.000000 0.000000 
1 1 1   10   22    1 o   79.539   2.6033   21.043   1.3803   18.290   1.8327   24.651   2.0983   73.612   3.7072   85.465   3.6558 -11.85282 5.206554 
1 1 1   10   22    2 o   40.008   4.1412   5.7403   1.0179   3.4624   1.4339   8.0547   1.4453   31.221   7.0104   48.796   4.4104 -17.57452 8.282334 
1 1 1   10   22    3 o   85.871   5.5204   23.835   2.4793   27.857   5.9296   22.983   2.7294   89.401   9.8762   82.342   4.9357 7.058266 11.04086 
1 1 1   10   22    4 f  138.476   3.8311   65.377   3.4354   64.272   5.6367   66.030   4.3331  137.322   6.1121  139.631   4.6209 -2.309464 7.662281 
1 1 1   10   22    5 o  106.055   5.8382   39.946   3.9214   42.657   4.9082   35.161   6.5206  111.718   6.5419  100.391   9.6716 11.32702 11.67635 
1 1 1   10   22    6 o   86.776   4.5184   25.600   2.4193   26.067   4.4073   25.398   2.8943   87.045   7.5395   86.508   4.9820 0.5373001 9.036810 
1 1 1   10   22    7 o   36.631   7.4945   4.6256   1.6843   4.9021   3.7734   4.5568   1.8821   37.613   12.643   35.650   8.0516 1.962429 14.98901 
1 1 1   10   22    8 o   86.056   4.4800   24.650   2.4826   27.721   4.2507   23.060   3.0585   89.827   7.0464   82.285   5.5346 7.542061 8.960092 
1 1 1   10   22    9 o   33.367   7.9902   1.5628   1.6563   8.1439   4.5624   0.5638   1.7775   46.563   13.684   20.171   8.2533 26.39195 15.98040 
1 1 1   10   22   10 o   54.387   7.2580   9.5352   2.2383   13.037   4.7489   8.5350   2.5379   59.096   12.363   49.678   7.6069 9.417267 14.51599 
1 1 1   10   22   11 o   24.491   7.3523   0.7902   1.7878  -1.5052   4.2938   1.2716   1.9663   25.952   11.691   23.031   8.9188 2.921385 14.70454 
1 1 1   10   23    0 o   16.994   7.9445   1.4367   1.0122   0.0000   0.0000   1.4367   1.0122   16.994   7.9445   16.994   7.9445 -0.000000 0.000000 
1 1 1   10   23    1 o   67.891   6.2708   11.606   1.6518   22.590   6.2378   10.778   1.7129   79.408   11.697   56.374   4.5245 23.03395 12.54159 
1 1 1   10   23    2 o   53.333   7.0656   9.6702   1.5722   10.911   4.7869   9.5202   1.6646   53.706   13.334   52.961   4.6801 0.7444496 14.13124 
1 1 1   10   23    3 o   25.647   7.5415  -0.6057   1.5338   4.1414   4.3134  -1.2929   1.6411   36.324   13.400   14.970   6.9243 21.35411 15.08303 
1 1 1   10   23    4 o   70.468   4.6163   17.556   2.0731   15.208   3.3885   18.960   2.6209   66.316   7.6085   74.619   5.2301 -8.303444 9.232684 
1 1 1   10   23    5 o  101.027   5.6955   35.151   3.6570   34.514   4.4842   36.416   6.3192  100.205   6.6634  101.850   9.2387 -1.644150 11.39096 
1 1 1   10   23    6 o   53.908   8.6435   10.259   2.9907   8.0518   3.7372   14.191   4.9875   46.316   11.939   61.499   12.502 -15.18344 17.28706 
1 1 1   10   23    7 o   31.374   7.7995   3.3824   1.6532  -0.3747   5.2868   3.7896   1.7405   30.368   13.367   32.380   8.0407 -2.012062 15.59901 
1 1 1   11    0    1 o  255.203   5.8776  220.279   9.9866  216.574   14.909  223.294   13.450  253.162   8.7930  257.244   7.8017 -0.000000 0.000000 
1 1 1   11    0    2 o  155.127   5.6772   80.944   5.5190  122.882   8.3865   48.910   7.3298  190.812   6.5622  119.442   9.2660 -0.000000 0.000000 
1 1 1   11    0    3 o   20.722   13.257   0.2395   4.1390   0.0000   0.0000   0.2395   4.1390   20.722   13.257   20.722   13.257 -0.000000 0.000000 
1 1 1   11    0    4 o  119.164   7.9609   48.433   6.3057   0.0000   0.0000   48.433   6.3057  119.164   7.9609  119.164   7.9609 -0.000000 0.000000 
1 1 1   11    0    5 o   66.571   8.9826   16.571   3.4786   12.535   4.7799   21.116   5.0722   55.968   14.719   77.173   10.301 -0.000000 0.000000 
1 1 1   11    0    6 o  380.129   6.7146  487.795   17.115  480.001   24.202  495.593   24.208  377.070   9.5713  383.189   9.4197 -0.000000 0.000000 
1 1 1   11    0    7 f   35.165   11.381   5.9268   3.0786   8.0278   4.4464   3.9920   4.2668   41.449   16.515   28.881   15.663 -0.000000 0.000000 
1 1 1   11    0    8 f  421.667   7.2070  600.456   20.380  611.173   28.869  589.809   28.774  425.442   10.117  417.892   10.267 -0.000000 0.000000 
1 1 1   11    0    9 o  190.976   5.2791  123.338   6.7431  128.828   9.5849  117.958   9.4883  195.226   7.3342  186.726   7.5950 -0.000000 0.000000 
1 1 1   11    0   10 f   24.598   14.477   2.3674   4.0646   0.0000   0.0000   2.3674   4.0646   24.598   14.477   24.598   14.477 -0.000000 0.000000 
1 1 1   11    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   14 o  245.760   5.5933  204.145   9.2064  212.081   13.141  196.495   12.902  250.481   7.8291  241.039   7.9903 -0.000000 0.000000 
1 1 1   11    0   15 o  351.689   6.4854  418.411   15.292  424.627   21.814  412.405   21.444  354.259   9.1830  349.120   9.1605 -0.000000 0.000000 
1 1 1   11    0   16 o  297.749   6.0484  299.943   12.069  294.673   17.125  305.145   17.013  295.116   8.6574  300.381   8.4489 -0.000000 0.000000 
1 1 1   11    0   17 o   20.317   9.1388   0.0447   2.8484  -2.1390   4.2573   1.8145   3.8326   17.718   12.008   22.916   13.780 -0.000000 0.000000 
1 1 1   11    0   18 o  195.730   5.3906  129.860   7.0589  130.066   10.118  129.664   9.8532  195.858   7.7195  195.601   7.5262 -0.000000 0.000000 
1 1 1   11    0   19 o   69.650   9.0128   19.209   3.4214   11.910   4.9761   25.753   4.7119   53.170   15.988   86.129   8.3247 -0.000000 0.000000 
1 1 1   11    0   20 o   28.989   9.9375   2.0633   2.8644   8.2536   4.4739  -2.2368   3.7288   41.847   16.542   16.132   11.017 -0.000000 0.000000 
1 1 1   11    0   21 o   95.450   6.4206   31.801   3.9973   30.465   5.9440   32.905   5.4010   93.323   9.7261   97.577   8.3844 -0.000000 0.000000 
1 1 1   11    0   22 o  159.519   7.4506   86.581   7.9421   0.0000   0.0000   86.581   7.9421  159.519   7.4506  159.519   7.4506 -0.000000 0.000000 
1 1 1   11    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   26 o   26.592   16.883   1.1468   6.5589   1.1468   6.5589   0.0000   0.0000   26.592   16.883   26.592   16.883 -0.000000 0.000000 
1 1 1   11    0   27 o   22.876   10.466  -0.4192   3.0870   3.1336   6.4666  -1.4678   3.5131   29.346   17.772   16.407   11.057 -0.000000 0.000000 
1 1 1   11    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   30 o  117.560   6.0521   47.079   4.6726   56.301   7.1876   40.329   6.1494  127.527   8.4784  107.594   8.6386 -0.000000 0.000000 
1 1 1   11    1    0 o  109.014   5.9083   40.305   4.2965   0.0000   0.0000   40.305   4.2965  109.014   5.9083  109.014   5.9083 -0.000000 0.000000 
1 1 1   11    1    1 o   42.744   7.3667   6.2095   2.0409   7.4079   3.3768   5.5197   2.5618   45.860   11.087   39.628   9.7037 6.231987 14.73342 
1 1 1   11    1    2 o  292.041   4.3155  286.152   8.4318  298.423   12.582  276.149   11.360  297.678   6.2939  286.403   5.9061 11.27484 8.631057 
1 1 1   11    1    3 o  193.307   5.2196  126.062   6.7727  129.300   9.5187  122.742   9.6385  195.838   7.2375  190.777   7.5230 5.061798 10.43924 
1 1 1   11    1    4 o  262.286   4.7967  229.622   7.9355  225.512   9.6429  238.244   13.968  258.841   5.5473  265.732   7.8270 -6.890778 9.593457 
1 1 1   11    1    5 o  170.036   3.6723   97.270   4.1931   95.482   5.8923   99.104   5.9683  168.452   5.2085  171.619   5.1784 -3.167831 7.344663 
1 1 1   11    1    6 f  178.496   3.6587  107.200   4.3858  106.931   6.1968  107.470   6.2081  178.271   5.1760  178.720   5.1724 -0.4489899 7.317438 
1 1 1   11    1    7 o  148.512   3.6401   74.255   3.6265   75.421   5.0363   73.000   5.2262  149.731   5.0085  147.293   5.2834 2.438065 7.280109 
1 1 1   11    1    8 o  132.530   4.3887   59.310   3.6764   58.687   6.3703   59.622   4.5017  131.939   7.1894  133.121   5.0355 -1.181229 8.777487 
1 1 1   11    1    9 o  175.549   5.1925  104.013   6.1191  107.748   8.6724  100.310   8.6350  178.701   7.2263  172.396   7.4584 6.304642 10.38495 
1 1 1   11    1   10 o   77.392   6.7197   20.225   3.4805   18.019   4.7682   22.742   5.0921   72.873   9.7431   81.910   9.2569 -9.036766 13.43942 
1 1 1   11    1   11 o   91.744   6.2639   28.307   3.8439   25.334   5.1961   31.900   5.7127   86.456   8.9494   97.032   8.7666 -10.57621 12.52775 
1 1 1   11    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   13 o  204.899   5.5253  142.661   7.5502  123.052   10.650  162.475   10.705  190.579   8.3210  219.220   7.2717 -28.64156 11.05064 
1 1 1   11    1   14 o  113.024   5.6916   43.032   4.3098   46.488   6.3616   40.101   5.8594  117.195   8.0828  108.853   8.0153 8.341698 11.38321 
1 1 1   11    1   15 o   70.454   5.0129   16.770   2.3711   17.242   3.4048   16.325   3.3040   71.416   7.0990   69.493   7.0795 1.923096 10.02575 
1 1 1   11    1   16 o  151.948   4.6335   79.524   4.4496   82.862   5.5041   73.227   7.5593  156.801   5.2269  147.095   7.6523 9.706345 9.267026 
1 1 1   11    1   17 o   79.565   6.9393   21.907   3.6408   17.686   5.2528   25.810   5.0509   71.941   10.872   87.189   8.6262 -15.24722 13.87865 
1 1 1   11    1   18 o  207.595   5.4365  146.111   7.5775  150.566   10.833  141.842   10.603  210.702   7.6558  204.489   7.7210 6.212997 10.87309 
1 1 1   11    1   19 o   99.590   6.0764   33.727   4.0546   34.304   5.9611   33.230   5.5311  100.341   8.8462   98.838   8.3329 1.503265 12.15285 
1 1 1   11    1   20 f  189.544   5.4561  122.220   6.9385  119.248   9.9536  125.028   9.6774  187.241   7.9156  191.848   7.5112 -4.606339 10.91218 
1 1 1   11    1   21 o   33.471   8.3622   3.4751   2.4169   0.3442   4.4380   4.7951   2.8817   29.950   12.704   36.992   10.877 -7.042494 16.72434 
1 1 1   11    1   22 o  122.284   4.0045   50.574   3.2869   48.367   4.5885   52.900   4.7107  119.536   5.7158  125.031   5.6101 -5.494438 8.009007 
1 1 1   11    1   23 o   73.073   4.9514   18.180   2.4235   19.160   3.3743   17.135   3.4830   75.150   6.6859   70.996   7.3050 4.153503 9.902748 
1 1 1   11    1   24 o  194.689   4.0590  128.242   5.3050  133.258   7.6022  123.481   7.4063  198.407   5.7055  190.971   5.7748 7.435684 8.117948 
1 1 1   11    1   25 o   65.197   6.9894   15.034   2.7090   29.172   4.1862   4.8471   3.5534   92.669   6.7266   37.726   12.254 54.94247 13.97871 
1 1 1   11    1   26 o   54.366   6.4980   9.6258   2.2353   6.4845   2.8128   15.010   3.6826   42.519   10.016   66.214   8.2815 -23.69497 12.99604 
1 1 1   11    1   27 o   75.337   9.2282   21.887   4.0430   24.268   4.8746   16.640   7.2375   84.089   8.6318   66.585   16.313 17.50437 18.45639 
1 1 1   11    1   28 o   72.046   9.6189   18.052   4.6540   18.052   4.6540   0.0000   0.0000   72.046   9.6189  ?   ?       ?      ? 
1 1 1   11    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   30 o   28.300   8.5688   0.2669   2.8508  -0.3821   3.6768   1.2451   4.5141   25.651   11.222   30.949   12.952 -5.298603 17.13765 
1 1 1   11    2    0 o   70.542   7.5829   17.315   3.4874   0.0000   0.0000   17.315   3.4874   70.542   7.5829   70.542   7.5829 -0.000000 0.000000 
1 1 1   11    2    1 o  229.524   3.8599  177.453   5.9419  180.840   8.2416  173.786   8.5744  231.822   5.2938  227.226   5.6189 4.596222 7.719838 
1 1 1   11    2    2 o  175.318   4.5420  103.094   5.0116  102.279   6.0915  104.802   8.8160  174.345   5.2026  176.290   7.4465 -1.945221 9.083905 
1 1 1   11    2    3 f  102.179   5.8754   35.276   4.0155   35.580   5.4533   34.915   5.9348  102.687   7.9078  101.672   8.6919 1.014252 11.75082 
1 1 1   11    2    4 o  223.118   4.6742  168.287   6.5672  169.356   8.0149  166.104   11.456  224.332   5.3200  221.904   7.6870 2.428513 9.348436 
1 1 1   11    2    5 o  182.971   3.6969  112.652   4.5426  111.491   6.4218  113.814   6.4265  182.025   5.2533  183.916   5.2031 -1.890533 7.393879 
1 1 1   11    2    6 o  168.926   4.4695   97.140   4.7843   92.929   8.1755   99.334   5.9000  166.024   7.3325  171.827   5.1129 -5.802872 8.939065 
1 1 1   11    2    7 o  114.691   5.0852   43.122   3.8611   52.415   6.1085   36.940   4.9827  124.692   7.2946  104.690   7.0870 20.00242 10.17042 
1 1 1   11    2    8 o  233.133   5.8566  184.354   9.0139  188.337   11.789  178.747   13.986  236.305   7.4286  229.962   9.0563 6.342728 11.71325 
1 1 1   11    2    9 o  103.108   5.9167   36.139   4.0463   43.201   5.7791   29.347   5.6673  113.105   7.6083   93.111   9.0632 19.99350 11.83334 
1 1 1   11    2   10 o  225.714   7.5113  172.168   11.386  172.168   11.386   0.0000   0.0000  225.714   7.5113  ?   ?       ?      ? 
1 1 1   11    2   11 o  240.124   7.9135  195.034   12.761  195.034   12.761   0.0000   0.0000  240.124   7.9135  ?   ?       ?      ? 
1 1 1   11    2   12 o   70.997   7.2797   17.138   3.4706   17.126   4.9413   17.150   4.8756   70.966   10.368   71.027   10.221 -0.6095123E-01 14.55931 
1 1 1   11    2   13 o  215.670   5.4794  157.302   7.9330  161.118   11.422  153.745   11.026  218.185   7.7951  213.155   7.7028 5.030701 10.95889 
1 1 1   11    2   14 o  255.419   5.6666  220.840   9.7148  212.149   13.717  229.588   13.761  250.339   8.1588  260.499   7.8660 -10.16016 11.33314 
1 1 1   11    2   15 o   39.508   9.5086   4.9511   3.0450   3.9186   4.3318   5.9597   4.2813   37.018   13.463   41.997   13.432 -4.979034 19.01717 
1 1 1   11    2   16 o   84.046   4.4576   23.906   2.5070   21.629   3.5506   26.171   3.5403   80.022   6.6069   88.070   5.9858 -8.047882 8.915222 
1 1 1   11    2   17 o  147.424   3.7812   73.300   3.7435   72.642   5.2630   73.974   5.3257  146.755   5.3401  148.093   5.3548 -1.337982 7.562447 
1 1 1   11    2   18 o  158.402   3.7467   84.675   3.9836   87.828   5.6336   81.521   5.6336  161.366   5.1985  155.438   5.3968 5.928619 7.493350 
1 1 1   11    2   19 o   56.596   6.0744   11.101   2.2035   8.3353   3.0377   14.171   3.2012   48.568   9.6533   64.624   7.3761 -16.05576 12.14876 
1 1 1   11    2   20 f  188.858   3.8403  120.511   4.8642  112.462   6.8248  128.821   6.9346  182.418   5.5709  195.298   5.2873 -12.87964 7.680527 
1 1 1   11    2   21 o   60.716   6.0191   12.838   2.3110   8.9813   3.1872   17.115   3.3560   50.403   9.7684   71.028   7.0355 -20.62523 12.03825 
1 1 1   11    2   22 o   25.279   7.1811   0.3390   1.9695  -1.4967   2.6217   2.7172   2.9841   19.874   9.0261   30.684   11.172 -10.80978 14.36228 
1 1 1   11    2   23 o   74.903   4.9063   19.042   2.4660   17.992   3.4431   20.149   3.5336   72.771   7.0453   77.036   6.8301 -4.265388 9.812573 
1 1 1   11    2   24 o   85.726   4.9281   25.752   2.7400   31.829   3.7677   18.931   3.9918   96.955   5.7865   74.496   7.9788 22.45882 9.856229 
1 1 1   11    2   25 o   41.043   8.3820   5.6971   2.4060   4.5077   3.0590   7.6263   3.8959   36.128   11.330   45.958   12.356 -9.830368 16.76404 
1 1 1   11    2   26 o   71.834   6.7216   18.734   3.0122   14.015   4.5499   22.416   4.0191   62.607   11.234   81.061   7.3829 -18.45433 13.44322 
1 1 1   11    2   27 o   67.388   9.0771   15.418   3.7604   13.974   4.5024   18.751   6.8379   63.463   10.564   71.314   14.764 -7.850708 18.15417 
1 1 1   11    2   28 o   44.589   8.6652   7.5496   2.1848   7.9663   2.3398   4.7140   6.1034   48.231   7.2237   40.946   15.753 7.285194 17.33046 
1 1 1   11    2   29 o   90.574   6.6353   28.676   4.0109   28.035   5.9717   29.202   5.4138   89.444   9.9416   91.705   8.7906 -2.261230 13.27065 
1 1 1   11    2   30 o   60.302   8.6963   13.593   3.3576   13.256   5.2210   13.831   4.3845   59.105   13.455   61.499   11.021 -2.393997 17.39269 
1 1 1   11    3    0 o  119.352   5.5391   48.198   4.4180   0.0000   0.0000   48.198   4.4180  119.352   5.5391  119.352   5.5391 -0.000000 0.000000 
1 1 1   11    3    1 o  130.121   3.8457   56.948   3.3550   61.636   4.8126   52.516   4.6795  135.335   5.2951  124.907   5.5785 10.42778 7.691428 
1 1 1   11    3    2 o  109.183   5.7436   39.748   4.1789   36.512   5.5077   44.139   6.4154  104.025   7.8839  114.341   8.3547 -10.31620 11.48725 
1 1 1   11    3    3 o   59.368   8.4507   12.411   3.2847   14.249   4.4726   10.260   4.8395   64.877   10.265   53.859   13.427 11.01865 16.90138 
1 1 1   11    3    4 o  230.180   7.4433  178.661   11.506  178.661   11.506   0.0000   0.0000  230.180   7.4433  ?   ?       ?      ? 
1 1 1   11    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    9 f   81.754   9.2179   22.646   5.0609   0.0000   0.0000   22.646   5.0609  ?   ?    81.754   9.2179      ?      ? 
1 1 1   11    3   10 f  100.679   4.1224   34.118   2.7848   32.289   3.8588   36.105   4.0230   97.865   5.8713  103.493   5.7883 -5.627571 8.244812 
1 1 1   11    3   11 o  177.423   3.7414  106.102   4.4541  107.597   6.1993  104.506   6.4039  178.730   5.1648  176.117   5.4144 2.613007 7.482702 
1 1 1   11    3   12 o  192.604   3.8653  124.747   4.9875  113.021   6.8933  137.630   7.2252  183.108   5.6056  202.100   5.3234 -18.99182 7.730606 
1 1 1   11    3   13 f  389.886   4.8677  513.538   12.745  509.464   18.016  517.620   18.033  388.330   6.9081  391.443   6.8596 -3.112762 9.735317 
1 1 1   11    3   14 f   91.960   6.5388   28.418   4.0087   33.744   5.9753   24.059   5.4058   99.753   8.9195   84.167   9.5637 15.58604 13.07755 
1 1 1   11    3   15 o  241.747   6.1117  197.889   9.7822  200.344   15.200  196.153   12.781  242.825   9.3211  240.668   7.9075 2.156570 12.22335 
1 1 1   11    3   16 o  190.396   5.4501  122.731   6.9681  121.444   9.8851  124.003   9.8239  189.391   7.7720  191.402   7.6427 -2.011612 10.90018 
1 1 1   11    3   17 o  196.749   3.8199  130.654   5.0454  129.322   7.2126  131.930   7.0604  195.752   5.4865  197.746   5.3165 -1.994141 7.639821 
1 1 1   11    3   18 f   82.067   4.2638   22.774   2.3224   22.908   3.0646   22.593   3.5596   82.390   5.5386   81.744   6.4840 0.6457520 8.527571 
1 1 1   11    3   19 o   67.005   4.6090   15.097   2.0554   15.977   3.1589   14.451   2.7066   68.656   6.8513   65.354   6.1669 3.302414 9.217929 
1 1 1   11    3   20 o   47.264   7.0012   7.9317   2.1514   7.3755   3.0240   8.5018   3.0615   45.506   10.153   49.022   9.6429 -3.516319 14.00247 
1 1 1   11    3   21 o   88.676   4.4905   26.542   2.6658   23.741   3.6675   29.680   3.8817   83.711   6.5237   93.642   6.1725 -9.930717 8.980959 
1 1 1   11    3   22 o  223.458   3.9736  168.878   5.9610  162.724   8.3523  175.268   8.5101  219.294   5.6714  227.622   5.5671 -8.327637 7.947121 
1 1 1   11    3   23 o   58.533   5.2702   12.259   1.9367   13.780   2.4470   9.7085   3.1688   63.807   5.7104   53.260   8.8594 10.54676 10.54032 
1 1 1   11    3   24 o   81.139   4.7903   22.416   2.5480   22.623   3.2756   22.098   4.0546   81.718   5.9687   80.561   7.4943 1.157303 9.580678 
1 1 1   11    3   25 o   83.265   6.7842   22.946   3.1661   22.240   3.5742   25.522   6.8230   80.923   6.5767   85.607   11.868 -4.684395 13.56835 
1 1 1   11    3   26 o  114.425   6.3338   45.046   4.7226   45.052   6.0000   45.035   7.6563  114.772   7.7843  114.078   9.9937 0.6940613 12.66763 
1 1 1   11    3   27 o   69.863   8.7630   15.773   3.7940   13.064   4.5061   22.373   7.0325   60.225   11.561   79.502   13.172 -19.27676 17.52597 
1 1 1   11    3   28 o   31.857   8.1057   3.1181   2.2117   3.4494   2.9421   2.6875   3.3538   32.469   11.161   31.245   11.758 1.224064 16.21150 
1 1 1   11    3   29 o  111.623   5.1767   42.378   3.7040   41.295   4.5746   44.440   6.3115  109.948   6.1954  113.297   8.2950 -3.349045 10.35331 
1 1 1   11    3   30 o   98.677   6.5583   34.493   4.3047   30.679   6.2680   37.897   5.9222   93.104   10.025  104.250   8.4589 -11.14606 13.11658 
1 1 1   11    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    4 o  134.718   7.2314   61.179   6.5425   61.179   6.5425   0.0000   0.0000  134.718   7.2314  ?   ?       ?      ? 
1 1 1   11    4    5 o  194.342   7.1967  127.310   9.3927  127.310   9.3927   0.0000   0.0000  194.342   7.1967  ?   ?       ?      ? 
1 1 1   11    4    6 o  360.226   6.4290  438.510   15.553  441.307   21.981  435.707   22.008  361.384   9.0571  359.067   9.1268 2.317566 12.85809 
1 1 1   11    4    7 o  212.415   5.1396  152.200   7.3316  151.755   10.336  152.650   10.401  212.105   7.2565  212.726   7.2804 -0.6214600 10.27912 
1 1 1   11    4    8 o  118.983   4.4533   46.133   3.4474   41.769   4.2891   54.097   5.7941  111.342   5.7361  126.625   6.8136 -15.28221 8.906637 
1 1 1   11    4    9 o  282.964   4.2172  270.179   7.9971  266.272   11.647  273.665   11.000  280.986   6.1720  284.942   5.7485 -3.955811 8.434341 
1 1 1   11    4   10 o  209.764   3.7303  148.243   5.2544  149.317   7.3966  147.148   7.4656  210.538   5.2313  208.991   5.3192 1.546432 7.460586 
1 1 1   11    4   11 o   35.784   7.4801   4.2416   2.1637   6.9626   2.9122   0.8884   3.2328   44.412   10.004   27.156   11.123 17.25597 14.96019 
1 1 1   11    4   12 o  156.264   3.7319   82.201   3.9141   79.518   5.4253   85.112   5.6525  153.611   5.2591  158.918   5.2963 -5.307175 7.463864 
1 1 1   11    4   13 f  346.230   4.5400  404.563   10.556  410.080   14.944  399.069   14.913  348.596   6.3832  343.864   6.4577 4.731781 9.080019 
1 1 1   11    4   14 o  171.510   3.7396   99.161   4.3032  104.825   6.1196   93.622   6.0524  176.370   5.1666  166.651   5.4078 9.719025 7.479209 
1 1 1   11    4   15 o  246.768   5.7231  206.486   9.4687  192.714   13.381  220.296   13.400  238.447   8.3564  255.088   7.8222 -16.64088 11.44623 
1 1 1   11    4   16 o  250.156   5.7310  212.078   9.6268  216.520   13.729  207.783   13.502  252.736   8.0889  247.576   8.1209 5.160965 11.46209 
1 1 1   11    4   17 o   90.965   6.4894   28.149   3.9579   28.977   5.7953   27.425   5.4183   92.190   9.3605   89.740   8.9905 2.450783 12.97877 
1 1 1   11    4   18 o  185.924   3.7580  116.682   4.6879  123.023   6.6549  110.436   6.6048  190.961   5.1893  180.887   5.4370 10.07423 7.515946 
1 1 1   11    4   19 o   26.842   7.4279   1.5052   1.9439   1.2829   2.6818   1.7513   2.8218   26.001   10.312   27.683   10.694 -1.681711 14.85583 
1 1 1   11    4   20 o   65.631   5.1782   14.741   2.2638   16.454   3.1507   12.913   3.2547   69.661   6.7349   61.601   7.8674 8.059242 10.35633 
1 1 1   11    4   21 o  116.484   3.8873   45.681   3.0346   42.559   4.1391   49.309   4.4623  112.200   5.4931  120.769   5.5019 -8.569016 7.774684 
1 1 1   11    4   22 o  149.404   3.8191   75.423   3.8309   76.517   5.4964   74.389   5.3422  150.450   5.4399  148.358   5.3619 2.092514 7.638265 
1 1 1   11    4   23 o   32.780   7.7171   3.5421   1.9875   3.4357   2.7565   3.6572   2.8683   32.336   10.806   33.224   11.020 -0.8877411 15.43420 
1 1 1   11    4   24 o  133.107   4.0898   59.286   3.6334   53.460   4.8266   66.904   5.5195  125.662   5.7194  140.551   5.8475 -14.88877 8.179516 
1 1 1   11    4   25 o  152.558   5.6095   77.498   5.5860   71.622   7.0052   87.758   9.2567  145.041   7.1918  160.075   8.6108 -15.03377 11.21908 
1 1 1   11    4   26 o  107.274   6.4449   37.001   4.4620   30.500   5.4624   50.036   7.7349   94.204   8.6342  120.344   9.5706 -26.13972 12.88976 
1 1 1   11    4   27 o  202.831   4.0976  140.098   5.5687  147.945   7.7795  131.854   7.9749  208.768   5.5488  196.895   6.0311 11.87248 8.195293 
1 1 1   11    4   28 f   98.348   4.5367   33.097   2.9846   34.426   4.0980   31.595   4.3555  100.538   6.0694   96.158   6.7446 4.380608 9.073462 
1 1 1   11    4   29 o  122.176   4.1114   50.856   3.3702   54.071   4.8485   47.850   4.6879  125.935   5.7328  118.418   5.8948 7.516960 8.222755 
1 1 1   11    4   30 o  129.190   5.8755   58.042   5.0798   60.207   7.5563   56.257   6.8617  131.225   8.5743  127.154   8.0354 4.070976 11.75106 
1 1 1   11    5    0 o  230.900   7.6276  179.996   11.799   0.0000   0.0000  179.996   11.799  230.900   7.6276  230.900   7.6276 -0.000000 0.000000 
1 1 1   11    5    1 f  117.310   5.7440   46.461   4.5197   49.323   6.4127   43.637   6.3710  120.917   7.8970  113.703   8.3434 7.213585 11.48809 
1 1 1   11    5    2 o   53.147   11.484   9.9408   3.9793   9.9408   3.9793   0.0000   0.0000   53.147   11.484  ?   ?       ?      ? 
1 1 1   11    5    3 o  406.488   9.7768  558.762   26.689  558.762   26.689   0.0000   0.0000  406.488   9.7768  ?   ?       ?      ? 
1 1 1   11    5    4 o  211.144   7.1408  150.278   10.126  150.278   10.126   0.0000   0.0000  211.144   7.1408  ?   ?       ?      ? 
1 1 1   11    5    5 f  168.647   5.1446   95.707   5.8267   95.707   5.8267   0.0000   0.0000  168.647   5.1446  ?   ?       ?      ? 
1 1 1   11    5    6 o   64.429   4.9049   13.961   2.0902   14.223   3.2647   13.779   2.7211   64.916   7.4886   63.942   6.3367 0.9739418 9.809871 
1 1 1   11    5    7 o   67.035   5.2847   15.317   2.3323   19.065   3.3346   11.727   3.2634   75.180   6.6046   58.889   8.2517 16.29169 10.56936 
1 1 1   11    5    8 o  243.443   4.0216  200.035   6.5504  196.050   9.6359  203.460   8.9316  241.142   5.9501  245.743   5.4120 -4.600784 8.043226 
1 1 1   11    5    9 o  127.917   3.8231   55.067   3.2814   53.635   4.5277   56.651   4.7624  126.173   5.3434  129.661   5.4692 -3.488281 7.646213 
1 1 1   11    5   10 o   76.344   4.4988   19.391   2.2874   17.631   3.0072   21.807   3.5235   72.299   6.1934   80.388   6.5267 -8.089180 8.997586 
1 1 1   11    5   11 o  101.497   4.2748   34.801   2.9079   35.650   4.0174   33.867   4.2145  102.817   5.8182  100.177   6.2645 2.639656 8.549547 
1 1 1   11    5   12 o  150.354   3.6909   76.138   3.7166   68.712   5.1815   84.007   5.3338  142.788   5.4035  157.920   5.0293 -15.13196 7.381851 
1 1 1   11    5   13 o  107.111   3.9398   38.670   2.8331   38.453   3.9527   38.898   4.0629  106.808   5.5106  107.414   5.6323 -0.6063080 7.879679 
1 1 1   11    5   14 o   47.072   6.8251   7.7729   2.1211   9.9061   3.0082   5.6637   2.9913   54.062   8.2855   40.083   10.848 13.97968 13.65013 
1 1 1   11    5   15 o   72.109   4.8268   17.639   2.3258   19.536   3.2755   15.710   3.3030   76.062   6.4123   68.157   7.2162 7.905090 9.653562 
1 1 1   11    5   16 o  226.963   5.6503  174.674   8.6020  186.826   12.327  163.142   12.009  234.701   7.8209  219.225   8.1571 15.47630 11.30062 
1 1 1   11    5   17 o   33.860   9.3345   2.5415   3.0500   1.9838   4.6765   2.9543   4.0235   33.700   13.532   34.019   12.861 -0.3187599 18.66900 
1 1 1   11    5   18 f  127.917   5.8281   55.421   4.9886   58.543   7.4452   52.877   6.7202  131.128   8.4545  124.705   8.0242 6.422729 11.65621 
1 1 1   11    5   19 o   65.235   5.4976   14.645   2.3405   18.969   3.3594   10.567   3.2626   74.811   6.6865   55.658   8.7285 19.15367 10.99528 
1 1 1   11    5   20 f   81.235   4.5623   22.346   2.4880   21.479   3.4898   23.241   3.5479   79.625   6.5262   82.844   6.3770 -3.218788 9.124562 
1 1 1   11    5   21 o  120.385   4.0133   48.976   3.2397   45.291   4.4942   52.963   4.6743  115.659   5.7860  125.112   5.5633 -9.452805 8.026680 
1 1 1   11    5   22 o  122.689   4.0245   50.997   3.3110   53.415   4.6411   48.490   4.7250  125.686   5.4985  119.692   5.8783 5.993568 8.049041 
1 1 1   11    5   23 o  107.934   4.1253   39.427   2.9888   37.719   4.1757   41.222   4.2798  105.530   5.8919  110.339   5.7756 -4.809135 8.250597 
1 1 1   11    5   24 o  156.460   4.5317   80.907   4.5893   91.036   7.7661   75.472   5.6888  163.613   7.0680  149.307   5.6735 14.30573 9.063367 
1 1 1   11    5   25 o  119.019   6.0313   46.933   4.6636   42.657   5.7933   54.806   7.8607  111.785   7.7170  126.252   9.2710 -14.46646 12.06253 
1 1 1   11    5   26 o  212.632   5.1399  152.828   6.7313  150.690   8.0292  157.885   12.348  210.811   5.6713  214.453   8.5738 -3.641510 10.27982 
1 1 1   11    5   27 o   97.128   4.6966   32.048   3.0503   30.445   4.0918   34.053   4.5764   94.457   6.4504   99.800   6.8282 -5.343414 9.393201 
1 1 1   11    5   28 o   97.596   4.5768   32.705   2.9840   35.225   4.1321   29.958   4.3137  101.651   6.0530   93.542   6.8667 8.108528 9.153668 
1 1 1   11    5   29 o   64.575   5.9863   14.471   2.5647   14.610   3.9492   14.369   3.3727   64.676   9.0923   64.474   7.7892 0.2022018 11.97254 
1 1 1   11    5   30 o   31.810   7.1920   3.1085   2.0588  -0.5908   3.0877   6.0697   2.7625   23.060   10.180   40.559   10.163 -17.49959 14.38404 
1 1 1   11    6    0 o  244.970   7.6529  202.550   12.562   0.0000   0.0000  202.550   12.562  244.970   7.6529  244.970   7.6529 -0.000000 0.000000 
1 1 1   11    6    1 o  248.732   5.4123  208.710   9.0362  200.301   12.731  217.248   12.828  243.664   7.7800  253.801   7.5261 -10.13661 10.82450 
1 1 1   11    6    2 f  105.469   6.0034   37.460   4.2522   37.460   4.2522   0.0000   0.0000  105.469   6.0034  ?   ?       ?      ? 
1 1 1   11    6    3 o  309.568   5.2523  324.734   10.213  327.436   12.443  319.156   17.879  311.808   5.9423  307.328   8.6624 4.479828 10.50468 
1 1 1   11    6    4 o  191.021   4.3566  123.141   4.7712  123.315   5.4748  122.590   9.7293  191.476   4.2575  190.565   7.6023 0.9110718 8.713284 
1 1 1   11    6    5 o   37.601   7.5195   4.9138   1.9872   5.4125   2.8525   4.4436   2.7699   39.265   10.579   35.936   10.689 3.328827 15.03898 
1 1 1   11    6    6 o  256.154   4.8827  220.653   7.8717  219.098   9.5713  223.902   13.838  254.997   5.5891  257.310   8.0078 -2.312439 9.765351 
1 1 1   11    6    7 o   29.348   7.0369   2.7381   1.6409   3.0874   2.0735   2.1528   2.6840   30.194   9.3050   28.501   10.559 1.693581 14.07376 
1 1 1   11    6    8 o  252.679   3.8920  215.142   6.6042  212.938   9.3181  217.368   9.3614  251.375   5.5197  253.982   5.4884 -2.606750 7.783927 
1 1 1   11    6    9 o  162.661   3.6603   89.234   3.9850   98.504   5.6741   80.210   5.5980  171.031   4.9400  154.292   5.4025 16.73982 7.320580 
1 1 1   11    6   10 o  183.919   3.6448  113.951   4.5016  112.189   6.3247  115.761   6.4085  182.477   5.1611  185.361   5.1481 -2.883789 7.289682 
1 1 1   11    6   11 f  109.358   4.0813   40.376   2.9906   37.144   4.2185   43.641   4.2403  104.936   5.9861  113.780   5.5493 -8.844040 8.162650 
1 1 1   11    6   12 o  153.809   3.8273   79.459   3.9453   75.688   5.3733   83.870   5.8115  149.870   5.3387  157.748   5.4857 -7.877701 7.654700 
1 1 1   11    6   13 o  228.606   3.9833  176.055   6.1010  173.534   8.3205  178.987   8.9727  226.868   5.4611  230.344   5.8003 -3.476563 7.966660 
1 1 1   11    6   14 o  227.956   3.9108  175.340   5.9821  179.792   8.3666  170.684   8.5567  230.942   5.3945  224.971   5.6635 5.970840 7.821526 
1 1 1   11    6   15 o   97.227   4.8097   31.749   2.8325   31.470   3.3418   32.461   5.3383   96.616   5.1503   97.837   8.1246 -1.221375 9.619491 
1 1 1   11    6   16 o  280.045   5.0729  266.863   9.0505  269.472   11.189  261.928   15.392  282.435   5.8991  277.656   8.2546 4.778687 10.14586 
1 1 1   11    6   17 o   29.687   8.8058   0.1303   3.0779  -2.3490   4.4865   2.3346   4.2303   26.211   11.866   33.163   13.014 -6.952179 17.61161 
1 1 1   11    6   18 o   92.583   6.5208   29.142   4.0323   33.711   5.9066   25.154   5.5182   99.410   8.8474   85.756   9.5816 13.65423 13.04160 
1 1 1   11    6   19 f   45.215   7.5255   8.2020   2.3287   10.561   2.8274   3.2273   4.1059   55.738   7.5533   34.692   13.019 21.04665 15.05107 
1 1 1   11    6   20 o   69.563   5.1295   16.544   2.3705   19.344   3.3574   13.760   3.3475   75.538   6.6183   63.588   7.8388 11.94970 10.25907 
1 1 1   11    6   21 o   94.025   4.3916   30.020   2.7639   27.287   3.9142   32.737   3.9034   89.709   6.4970   98.341   5.9103 -8.632469 8.783109 
1 1 1   11    6   22 o   23.989   6.7360   1.0227   1.5652   1.5039   2.6166   0.7545   1.9533   26.293   10.259   21.685   8.7323 4.607624 13.47196 
1 1 1   11    6   23 o   66.340   4.2784   14.897   1.9046   15.314   2.7607   14.517   2.6310   67.220   6.1156   65.460   5.9848 1.759888 8.556763 
1 1 1   11    6   24 o   41.234   9.3248   5.6325   2.9797   7.9545   4.4348   3.7218   4.0230   46.932   13.405   35.535   12.966 11.39640 18.64968 
1 1 1   11    6   25 o  216.391   5.7038  160.516   8.2400  161.965   11.101  158.736   12.297  217.720   7.5922  215.061   8.5142 2.658829 11.40761 
1 1 1   11    6   26 o  138.950   4.0825   65.332   3.8000   63.389   5.1646   67.626   5.6113  136.738   5.6241  141.161   5.9191 -4.423340 8.164947 
1 1 1   11    6   27 o  101.062   4.6321   35.234   3.1079   39.006   4.2551   30.919   4.5502  107.074   5.9174   95.051   7.1282 12.02293 9.264296 
1 1 1   11    6   28 o   84.903   4.4409   24.553   2.5198   25.379   3.7788   23.890   3.3815   86.126   6.5331   83.680   6.0172 2.446800 8.881877 
1 1 1   11    6   29 o   28.738   7.8429   2.1241   2.1385   2.0884   3.1802   2.1535   2.8894   29.043   11.316   28.433   10.863 0.6094875 15.68586 
1 1 1   11    7    0 o  162.060   5.2294   88.585   5.6780   0.0000   0.0000   88.585   5.6780  162.060   5.2294  162.060   5.2294 -0.000000 0.000000 
1 1 1   11    7    1 o  225.814   3.7929  171.721   5.7518  173.399   8.1584  170.062   8.1105  226.913   5.3537  224.716   5.3743 2.196457 7.585839 
1 1 1   11    7    2 o  203.649   4.9803  147.359   6.2055  160.337   7.5787  120.955   10.810  218.214   5.1715  189.083   8.5129 29.13089 9.960602 
1 1 1   11    7    3 o  162.280   4.3163   88.141   3.9744   87.586   4.5307   89.994   8.2778  161.353   4.1812  163.208   7.5524 -1.854477 8.632528 
1 1 1   11    7    4 o  171.700   4.4916  102.706   4.3660  105.716   5.0191   93.348   8.8505  177.257   4.2163  166.142   7.9322 11.11443 8.983182 
1 1 1   11    7    5 o   29.088   8.4276   0.8450   2.2883   0.3994   2.6215   2.2715   4.6904   23.735   9.8964   34.441   13.644 -10.70581 16.85513 
1 1 1   11    7    6 o  134.319   4.6763   61.937   3.7751   63.304   4.4668   58.520   7.0629  137.116   4.8508  131.522   7.9964 5.594193 9.352638 
1 1 1   11    7    7 o  158.645   3.6074   84.745   3.8407   80.405   5.3833   89.245   5.4811  154.501   5.1883  162.790   5.0136 -8.288544 7.214861 
1 1 1   11    7    8 o  139.334   3.5342   65.465   3.3011   66.961   4.5664   63.827   4.7777  141.018   4.8218  137.650   5.1684 3.368393 7.068363 
1 1 1   11    7    9 o  133.693   3.6368   60.296   3.2607   61.991   4.5348   58.482   4.6920  135.656   4.9776  131.731   5.3037 3.924728 7.273691 
1 1 1   11    7   10 o  270.064   4.0384  245.894   7.3242  244.234   10.315  247.583   10.402  269.145   5.7065  270.982   5.7158 -1.837280 8.076820 
1 1 1   11    7   11 o  162.740   3.6211   89.213   3.9574   90.283   5.6243   88.165   5.5693  163.706   5.1158  161.774   5.1262 1.932358 7.242197 
1 1 1   11    7   12 o   88.837   4.0412   27.033   2.3695   21.885   3.4154   31.811   3.2901   80.512   6.3167   97.162   5.0422 -16.65047 8.082371 
1 1 1   11    7   13 o   93.598   4.1814   29.544   2.6275   28.530   3.6799   30.599   3.7530   91.957   5.9588   95.239   5.8677 -3.282669 8.362846 
1 1 1   11    7   14 o   51.410   6.0881   9.2172   2.0282   8.0743   2.9720   10.213   2.7748   47.895   9.5746   54.925   7.5225 -7.029877 12.17624 
1 1 1   11    7   15 o   41.375   7.1194   6.0632   1.9607   5.5272   2.7167   6.6459   2.8326   39.478   10.181   43.273   9.9545 -3.795422 14.23882 
1 1 1   11    7   16 o  171.954   3.7189   99.853   4.2895  102.877   5.9851   96.659   6.1509  174.656   5.1026  169.251   5.4115 5.405762 7.437817 
1 1 1   11    7   17 o   90.144   4.1938   27.455   2.5362   25.743   3.5347   29.271   3.6412   87.239   6.0332   93.049   5.8269 -5.810066 8.387659 
1 1 1   11    7   18 o  118.619   5.9466   47.937   4.7346   48.577   6.8272   47.344   6.5715  119.359   8.5171  117.880   8.3010 1.479134 11.89323 
1 1 1   11    7   19 o  210.127   5.7061  150.351   8.0477  146.119   11.453  154.478   11.310  207.148   8.2330  213.107   7.9029 -5.959747 11.41219 
1 1 1   11    7   20 o   97.417   4.2525   31.962   2.7728   29.864   3.7389   34.526   4.1334   93.898   5.9291  100.937   6.0977 -7.038345 8.505087 
1 1 1   11    7   21 o   87.395   4.1490   25.636   2.4249   23.275   3.2586   28.566   3.6299   82.925   5.8514   91.865   5.8838 -8.940262 8.298041 
1 1 1   11    7   22 o  100.907   4.1927   34.421   2.8349   31.321   3.9220   37.812   4.1022   96.137   6.0747  105.677   5.7803 -9.539711 8.385345 
1 1 1   11    7   23 o   91.872   5.9750   28.714   3.6732   27.254   4.9461   30.510   5.4850   89.320   8.2456   94.425   8.6496 -5.105072 11.95008 
1 1 1   11    7   24 o   33.896   8.6536   3.2300   2.5192   2.2021   3.2948   4.6768   3.9087   30.095   11.575   37.697   12.867 -7.602036 17.30714 
1 1 1   11    7   25 o  237.315   4.0487  191.011   6.4499  198.623   9.1853  183.607   9.0592  242.010   5.6515  232.621   5.7989 9.388214 8.097369 
1 1 1   11    7   26 o   62.213   5.8653   13.146   2.3015   18.907   3.5475   8.9595   3.0244   74.329   7.1068   50.098   9.3327 24.23146 11.73054 
1 1 1   11    7   27 o  148.438   4.0989   74.906   4.0841   72.750   5.6688   77.233   5.8891  146.227   5.7726  150.649   5.8209 -4.421860 8.197878 
1 1 1   11    7   28 o  109.879   4.3848   41.300   3.2335   42.620   4.5488   39.952   4.5974  111.697   6.0641  108.060   6.3351 3.636902 8.769593 
1 1 1   11    7   29 o   61.471   5.2932   12.373   2.1240   16.718   3.5296   9.9063   2.6594   69.446   7.5681   53.495   7.4025 15.95151 10.58648 
1 1 1   11    8    0 o   49.891   11.130   9.5493   3.2575   0.0000   0.0000   9.5493   3.2575   49.891   11.130   49.891   11.130 -0.000000 0.000000 
1 1 1   11    8    1 o   42.303   7.2804   6.0606   2.3145   10.172   3.2833   1.9992   3.2632   54.786   8.9239   29.819   11.506 24.96634 14.56087 
1 1 1   11    8    2 o  207.923   4.6855  148.697   6.0534  153.600   7.3558  138.409   10.655  213.548   5.1291  202.298   7.8427 11.24994 9.371016 
1 1 1   11    8    3 o  166.223   4.2467   89.124   3.9476   86.061   4.4444  100.577   8.5932  159.932   4.1379  172.513   7.4172 -12.58073 8.493336 
1 1 1   11    8    4 f  396.646   5.6367  527.235   12.950  522.444   14.896  542.061   26.203  393.720   5.6336  399.572   9.7648 -5.851807 11.27337 
1 1 1   11    8    5 o  185.290   4.4791  118.165   4.6836  120.236   5.3597  111.477   9.6331  189.032   4.2219  181.547   7.9010 7.485016 8.958292 
1 1 1   11    8    6 o  181.614   4.5056  109.457   5.1147  106.404   6.1505  116.302   9.2092  177.729   5.1530  185.500   7.3924 -7.771408 9.011168 
1 1 1   11    8    7 o  278.565   4.8103  261.153   8.5776  265.256   14.571  258.978   10.611  279.989   7.7494  277.140   5.7011 2.848816 9.620584 
1 1 1   11    8    8 f   59.994   4.8188   12.018   1.9200   11.280   2.5047   13.070   2.9898   57.804   6.4522   62.184   7.1592 -4.379707 9.637691 
1 1 1   11    8    9 o  113.032   3.6809   43.263   2.7797   39.466   4.0108   46.773   3.8561  108.212   5.5191  117.852   4.8721 -9.639946 7.361897 
1 1 1   11    8   10 o  166.014   3.6420   92.750   4.0579   97.292   5.8486   88.533   5.6348  169.931   5.1249  162.096   5.1762 7.835052 7.284063 
1 1 1   11    8   11 o   76.131   4.1798   19.512   2.0930   19.343   2.6947   19.769   3.3230   75.752   5.2969   76.510   6.4672 -0.7579422 8.359566 
1 1 1   11    8   12 o  103.817   4.2011   35.999   2.9090   30.686   3.9187   42.520   4.3415   95.356   6.1193  112.279   5.7578 -16.92318 8.402229 
1 1 1   11    8   13 o  129.044   3.8708   56.432   3.3344   59.236   4.5467   53.168   4.9046  132.567   5.1070  125.522   5.8183 7.044632 7.741694 
1 1 1   11    8   14 o   88.639   4.1503   26.129   2.4482   29.691   3.7866   23.570   3.2092   93.736   6.0152   83.543   5.7200 10.19350 8.300673 
1 1 1   11    8   15 o  241.540   3.9195  196.881   6.3576  199.003   9.0385  194.804   8.9441  242.828   5.5425  240.252   5.5434 2.576004 7.838961 
1 1 1   11    8   16 o  130.620   3.7998   57.579   3.3298   56.769   4.5926   58.476   4.8348  129.666   5.2740  131.574   5.4717 -1.908478 7.599617 
1 1 1   11    8   17 o   60.305   5.6707   12.338   2.2905   11.144   3.1542   13.671   3.3316   57.207   8.2102   63.404   7.8243 -6.197323 11.34137 
1 1 1   11    8   18 o  196.445   3.7371  130.377   4.9285  131.596   6.8966  129.104   7.0456  197.402   5.2023  195.488   5.3666 1.913971 7.474249 
1 1 1   11    8   19 o   80.539   7.2324   22.288   3.8998   22.854   5.7738   21.814   5.2884   81.411   10.560   79.667   9.8845 1.744125 14.46472 
1 1 1   11    8   20 o   70.867   7.9150   17.507   3.6665   20.031   5.3399   15.255   5.0431   76.304   10.421   65.429   11.916 10.87486 15.82992 
1 1 1   11    8   21 o  128.320   3.7505   55.532   3.2247   57.797   4.7559   53.604   4.3872  130.717   5.4177  125.923   5.1879 4.793289 7.501030 
1 1 1   11    8   22 o   96.653   5.7048   32.194   3.6628   34.945   4.9786   28.948   5.4079  101.337   7.3155   91.969   8.7557 9.367043 11.40962 
1 1 1   11    8   23 f  154.313   5.1762   81.115   5.3581   81.468   7.4137   80.730   7.7528  154.718   7.1351  153.908   7.5008 0.8096466 10.35234 
1 1 1   11    8   24 o   93.966   4.3177   30.042   2.7078   34.336   3.8722   25.932   3.7881  100.613   5.7308   87.320   6.4598 13.29320 8.635442 
1 1 1   11    8   25 o  149.814   3.8217   75.811   3.8393   71.381   5.2633   80.849   5.6126  145.152   5.3994  154.476   5.4101 -9.323868 7.643475 
1 1 1   11    8   26 o  115.163   4.2512   44.800   3.2745   41.320   4.3963   49.137   4.9074  110.197   5.9406  120.130   6.0829 -9.933464 8.502478 
1 1 1   11    8   27 o   85.169   4.8931   24.787   2.7908   23.828   3.7806   25.934   4.1370   83.409   6.7492   86.929   7.0864 -3.520432 9.786194 
1 1 1   11    8   28 o   64.250   5.8705   14.334   2.5317   14.873   3.6493   13.834   3.5153   65.412   8.3072   63.088   8.2971 2.324238 11.74096 
1 1 1   11    9    0 o  124.543   5.4560   52.474   4.5434   0.0000   0.0000   52.474   4.5434  124.543   5.4560  124.543   5.4560 -0.000000 0.000000 
1 1 1   11    9    1 o   29.887   7.8319   2.3316   2.0999   1.7590   2.9419   2.9263   2.9983   28.221   10.915   31.554   11.235 -3.332541 15.66379 
1 1 1   11    9    2 o  179.513   4.6264  109.871   5.1451  111.709   6.2094  105.845   9.1906  182.115   5.0771  176.911   7.7356 5.203415 9.252898 
1 1 1   11    9    3 o   61.903   7.3718   14.550   2.4072   15.598   2.7490   11.103   4.9852   68.007   6.0190   55.799   13.459 12.20724 14.74353 
1 1 1   11    9    4 o  111.682   5.0171   45.009   3.1029   47.548   3.5640   37.057   6.3072  118.846   4.4654  104.518   8.9858 14.32830 10.03414 
1 1 1   11    9    5 o  207.387   4.4243  144.115   5.2645  143.159   6.0313  147.174   10.788  206.225   4.3549  208.550   7.7027 -2.324585 8.848567 
1 1 1   11    9    6 o  112.692   3.9293   41.853   2.8525   39.605   3.5211   46.146   4.8655  108.441   4.8349  116.942   6.1953 -8.500633 7.858634 
1 1 1   11    9    7 o  191.234   4.5084  119.968   5.3890  114.400   6.4551  132.776   9.7895  184.272   5.2162  198.196   7.3548 -13.92426 9.016748 
1 1 1   11    9    8 f  174.791   3.6366  102.789   4.2656  108.235   6.1553   97.757   5.9168  179.243   5.1134  170.339   5.1722 8.903656 7.273182 
1 1 1   11    9    9 o  185.292   3.6143  115.696   4.4974  115.176   6.3518  116.220   6.3689  184.873   5.1160  185.710   5.1067 -0.8373108 7.228519 
1 1 1   11    9   10 o   79.804   3.9943   21.251   2.1210   19.924   2.7832   23.089   3.2755   76.880   5.3907   82.729   5.8956 -5.849274 7.988611 
1 1 1   11    9   11 o  164.445   3.6255   91.157   4.0024   88.427   5.6662   93.875   5.6542  161.978   5.2089  166.913   5.0441 -4.934494 7.250909 
1 1 1   11    9   12 o   68.495   5.7508   15.907   2.6350   14.088   3.6676   17.847   3.7882   64.420   8.4776   72.570   7.7729 -8.150543 11.50164 
1 1 1   11    9   13 o  199.102   3.8035  133.567   5.0790  129.757   6.9709  137.878   7.4153  196.096   5.2933  202.108   5.4633 -6.011353 7.607000 
1 1 1   11    9   14 o  116.892   3.8016   46.109   2.9830   47.842   4.2293   44.394   4.2080  119.087   5.2883  114.698   5.4630 4.388634 7.603273 
1 1 1   11    9   15 o   32.512   7.0590   3.6353   1.7388   4.6302   2.3335   2.3934   2.6072   36.157   9.4900   28.866   10.453 7.290527 14.11797 
1 1 1   11    9   16 o  131.958   3.6067   58.503   3.1864   55.312   4.3051   62.368   4.7386  128.011   5.0077  135.904   5.1918 -7.893845 7.213375 
1 1 1   11    9   17 o  159.053   3.7505   85.357   4.0037   81.818   5.5582   89.175   5.7720  155.627   5.3181  162.479   5.2898 -6.851700 7.500971 
1 1 1   11    9   18 o  147.358   3.7699   73.434   3.7284   70.849   5.2926   75.981   5.2533  144.762   5.4440  149.955   5.2165 -5.193146 7.539840 
1 1 1   11    9   19 o   29.916   7.6790   2.5828   1.9909   2.4818   2.8863   2.6746   2.7497   29.810   10.967   30.022   10.752 -0.2120514 15.35791 
1 1 1   11    9   20 f  202.300   5.7214  139.725   7.7667  133.306   10.984  146.144   10.984  197.576   8.2779  207.025   7.9003 -9.449600 11.44280 
1 1 1   11    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   22 o  109.761   5.5006   41.069   4.0457   40.740   5.5314   41.447   5.9326  109.343   7.5328  110.180   8.0177 -0.8375702 11.00122 
1 1 1   11    9   23 o   70.807   6.1637   18.073   2.7186   20.048   3.3958   14.550   4.5368   76.792   6.5846   64.823   10.421 11.96876 12.32737 
1 1 1   11    9   24 o  172.291   3.8674  100.597   4.4731  101.851   6.2666   99.295   6.3870  173.410   5.3810  171.171   5.5562 2.238831 7.734750 
1 1 1   11    9   25 o   90.664   4.4896   28.055   2.7298   29.833   3.8692   26.292   3.8519   93.569   6.1574   87.760   6.5356 5.808220 8.979280 
1 1 1   11    9   26 o   98.467   4.1091   33.054   2.7127   31.975   3.9092   34.056   3.7674   96.868   6.0092  100.066   5.6061 -3.198280 8.218182 
1 1 1   11    9   27 o  127.984   4.3511   55.988   3.7391   54.529   5.2592   57.479   5.3171  126.281   6.2014  129.688   6.1050 -3.406876 8.702172 
1 1 1   11    9   28 o   35.151   7.3322   3.6816   1.9733   1.3509   2.4930   7.5918   3.2290   25.060   9.9409   45.242   10.781 -20.18177 14.66441 
1 1 1   11   10    0 o   82.935   6.3941   23.564   3.5126   0.0000   0.0000   23.564   3.5126   82.935   6.3941   82.935   6.3941 -0.000000 0.000000 
1 1 1   11   10    1 o  110.291   4.0277   40.894   2.9782   43.110   4.3706   38.972   4.0691  113.068   5.7559  107.514   5.6356 5.553329 8.055457 
1 1 1   11   10    2 o   57.064   8.0776   13.483   2.5414   15.367   2.9092   7.4123   5.2219   67.474   6.4202   46.654   14.825 20.81964 16.15517 
1 1 1   11   10    3 o   95.914   5.1135   31.104   2.6792   31.115   3.0142   31.065   5.8478   96.132   4.6689   95.696   9.0992 0.4353027 10.22708 
1 1 1   11   10    4 o  145.984   4.7360   70.783   4.3663   68.615   5.2973   75.376   7.7112  142.682   5.5283  149.286   7.6914 -6.604309 9.472075 
1 1 1   11   10    5 o  202.857   4.4227  139.844   5.0857  140.722   5.8139  136.982   10.495  204.488   4.2335  201.225   7.7664 3.263138 8.845365 
1 1 1   11   10    6 o   97.148   5.0672   30.902   2.7721   30.101   3.1359   33.764   5.9290   94.530   4.9397   99.767   8.8491 -5.236938 10.13450 
1 1 1   11   10    7 o  191.905   4.5764  122.810   5.4505  120.355   6.5273  128.464   9.9065  188.979   5.1431  194.831   7.5713 -5.851212 9.152901 
1 1 1   11   10    8 o  183.419   3.6067  113.343   4.4422  115.057   6.3319  111.683   6.2338  184.783   5.1024  182.054   5.0987 2.729034 7.213318 
1 1 1   11   10    9 o  251.263   3.9411  213.058   6.6438  207.987   9.5370  217.839   9.2606  248.328   5.7187  254.198   5.4247 -5.869934 7.882257 
1 1 1   11   10   10 o   95.741   4.0855   30.834   2.6201   27.882   3.6072   34.130   3.8120   90.894   5.9093  100.587   5.6431 -9.692390 8.170976 
1 1 1   11   10   11 o   63.462   4.4214   13.433   1.8663   12.394   2.4431   14.890   2.8922   60.569   6.0061   66.356   6.4902 -5.786537 8.842845 
1 1 1   11   10   12 o  194.422   3.8670  127.574   5.0484  128.408   7.0994  126.722   7.1803  195.073   5.4192  193.770   5.5178 1.302628 7.733908 
1 1 1   11   10   13 o  238.041   3.9293  190.967   6.2719  176.762   8.6911  206.403   9.0602  228.797   5.6563  247.286   5.4556 -18.48827 7.858582 
1 1 1   11   10   14 o  113.427   3.8809   43.367   2.9467   42.316   3.9897   44.628   4.3710  111.941   5.3071  114.914   5.6640 -2.972702 7.761806 
1 1 1   11   10   15 o  119.116   3.8328   47.753   3.0599   44.142   4.1877   51.889   4.4819  114.299   5.4556  123.933   5.3849 -9.634285 7.665598 
1 1 1   11   10   16 o   83.935   4.2345   23.866   2.3839   24.852   3.3400   22.841   3.4037   85.724   5.8016   82.145   6.1698 3.579437 8.469093 
1 1 1   11   10   17 o  219.590   3.8318  163.036   5.6500  165.834   7.9769  160.219   8.0037  221.496   5.3626  217.683   5.4749 3.812607 7.663668 
1 1 1   11   10   18 o   77.100   4.6870   20.162   2.4267   20.251   3.4546   20.075   3.4096   77.264   6.6578   76.936   6.5990 0.3279800 9.374077 
1 1 1   11   10   19 o  111.987   3.8505   42.348   2.8933   40.211   4.0037   44.684   4.1860  109.031   5.4679  114.943   5.4228 -5.911766 7.700946 
1 1 1   11   10   20 o   74.581   8.6280   19.025   4.3215   19.025   4.3215   0.0000   0.0000   74.581   8.6280  ?   ?       ?      ? 
1 1 1   11   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   22 o  219.223   7.7292  164.043   11.379   0.0000   0.0000  164.043   11.379  ?   ?   219.223   7.7292      ?      ? 
1 1 1   11   10   23 o   79.804   4.6845   21.699   2.5043   21.990   3.4357   21.370   3.6579   80.417   6.3617   79.192   6.8779 1.225166 9.368980 
1 1 1   11   10   24 o  185.971   3.9091  117.392   4.8783  123.917   6.9605  111.092   6.8390  191.087   5.4240  180.855   5.6308 10.23222 7.818294 
1 1 1   11   10   25 o   43.642   6.6259   6.7964   1.8771   7.4119   2.8105   6.3006   2.5221   45.413   9.5197   41.872   9.2187 3.541069 13.25173 
1 1 1   11   10   26 o  123.879   4.0005   52.372   3.3191   56.710   4.6916   48.026   4.6963  129.099   5.4114  118.660   5.8934 10.43931 8.000917 
1 1 1   11   10   27 o   99.902   4.2131   34.111   2.8244   36.054   4.0596   32.288   3.9321  102.678   5.8872   97.125   6.0283 5.552750 8.426115 
1 1 1   11   11    0 f  168.442   5.1056   95.698   5.7635   0.0000   0.0000   95.698   5.7635  168.442   5.1056  168.442   5.1056 -0.000000 0.000000 
1 1 1   11   11    1 o   86.359   4.3270   25.118   2.4996   22.149   3.4552   28.378   3.6204   80.999   6.3519   91.719   5.8776 -10.71966 8.654061 
1 1 1   11   11    2 o  142.048   4.7305   68.137   4.0867   68.099   4.8440   68.230   7.6117  142.161   5.0738  141.935   7.9854 0.2265015 9.460992 
1 1 1   11   11    3 f  145.928   4.3913   70.312   3.6252   69.008   4.1156   74.825   7.6572  143.177   4.2803  148.678   7.6689 -5.501572 8.782506 
1 1 1   11   11    4 o  194.578   4.3283  124.706   4.8006  122.060   5.4646  133.652   10.048  190.420   4.2732  198.736   7.5284 -8.315704 8.656650 
1 1 1   11   11    5 f   71.627   5.7107   16.244   2.2511   15.467   2.5123   19.412   5.0705   67.729   5.5234   75.524   9.9969 -7.795883 11.42134 
1 1 1   11   11    6 o  178.256   4.4269  108.415   4.4521  109.416   5.0833  105.120   9.2248  180.299   4.1982  176.214   7.7952 4.085571 8.853778 
1 1 1   11   11    7 f  169.953   4.6141   95.459   4.8114   92.535   5.6979  102.723   8.9818  165.706   5.1202  174.199   7.6776 -8.493347 9.228276 
1 1 1   11   11    8 f  328.240   5.5625  364.820   11.572  364.298   14.189  365.855   19.998  328.381   6.4339  328.099   9.0759 0.2814636 11.12505 
1 1 1   11   11    9 o   78.014   4.3654   20.678   2.2734   22.868   3.1794   18.386   3.2519   82.297   5.7527   73.730   6.5675 8.566612 8.730713 
1 1 1   11   11   10 o  284.318   4.1612  273.114   7.9436  267.316   11.257  278.867   11.212  281.289   5.9588  287.346   5.8099 -6.056305 8.322407 
1 1 1   11   11   11 o  133.980   3.9206   60.719   3.5191   63.329   4.8826   57.897   5.0767  137.012   5.3064  130.947   5.7728 6.064346 7.841146 
1 1 1   11   11   12 f  171.101   3.8530   98.700   4.4234   93.618   6.1193  104.261   6.4015  166.492   5.4729  175.710   5.4249 -9.218109 7.705954 
1 1 1   11   11   13 o  191.420   3.7093  123.718   4.7676  123.261   6.6768  124.195   6.8099  191.067   5.2034  191.773   5.2876 -0.7054749 7.418540 
1 1 1   11   11   14 o   52.811   6.3840   10.232   2.0807   11.792   2.6612   7.7804   3.3373   58.974   6.7194   46.647   10.857 12.32642 12.76790 
1 1 1   11   11   15 o  191.957   3.7271  124.374   4.8033  120.897   6.7039  128.043   6.8857  189.200   5.2761  194.714   5.2657 -5.513489 7.454178 
1 1 1   11   11   16 o  148.281   3.7008   74.334   3.6840   74.917   5.1530   73.725   5.2689  148.890   5.1535  147.672   5.3128 1.218201 7.401690 
1 1 1   11   11   17 f   58.022   4.8646   11.209   1.8646   10.304   2.3929   12.607   2.9749   55.134   6.4627   60.909   7.2727 -5.775276 9.729226 
1 1 1   11   11   18 f   52.365   5.9245   9.7030   1.9879   11.224   2.7097   7.9307   2.9252   57.466   7.0214   47.264   9.5445 10.20118 11.84898 
1 1 1   11   11   19 f   69.009   5.2336   16.300   2.3992   15.527   3.6199   16.905   3.2041   67.465   7.9896   70.552   6.7624 -3.087112 10.46724 
1 1 1   11   11   20 o   47.223   8.3580   7.4228   2.4901   6.2970   2.9794   10.031   4.5349   41.909   10.584   52.537   12.939 -10.62806 16.71601 
1 1 1   11   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11   22 o  123.384   6.1899   52.784   5.0798   48.169   7.5002   56.694   6.9045  118.119   9.4549  128.650   7.9916 -10.53049 12.37989 
1 1 1   11   11   23 o  135.684   3.8594   62.462   3.5150   63.712   4.9296   61.168   5.0135  137.092   5.3544  134.277   5.5596 2.815018 7.718739 
1 1 1   11   11   24 o   44.015   6.5540   6.9372   1.8727   7.1509   2.7478   6.7519   2.5590   44.613   9.4644   43.417   9.0690 1.196461 13.10807 
1 1 1   11   11   25 o   81.625   4.4606   22.722   2.4418   21.121   3.3794   24.472   3.5320   78.600   6.4022   84.651   6.2129 -6.051147 8.921290 
1 1 1   11   11   26 o  167.532   3.8742   95.627   4.3565   91.343   6.0953  100.102   6.2290  163.667   5.5455  171.397   5.4116 -7.729553 7.748390 
1 1 1   11   12    0 o   71.250   7.3559   17.645   3.4338   0.0000   0.0000   17.645   3.4338   71.250   7.3559   71.250   7.3559 -0.000000 0.000000 
1 1 1   11   12    1 o   29.621   7.6342   2.4484   1.9645   2.4900   2.9226   2.4141   2.6533   30.093   11.041   29.149   10.546 0.9442596 15.26836 
1 1 1   11   12    2 o   51.491   7.9774   10.394   2.4547   11.772   2.8572   6.5116   4.7963   58.999   7.2111   43.982   14.232 15.01732 15.95482 
1 1 1   11   12    3 o  172.367   4.4494  103.100   4.3274  105.603   4.9612   95.140   8.8483  177.126   4.1707  167.608   7.8609 9.518051 8.898764 
1 1 1   11   12    4 o  150.047   4.5444   79.843   3.7063   82.786   4.2035   69.563   7.8560  156.840   3.9908  143.255   8.1658 13.58531 9.088823 
1 1 1   11   12    5 f  104.226   4.8457   35.957   2.7758   35.397   3.1178   38.101   6.0958  102.513   4.5287  105.938   8.5681 -3.425026 9.691348 
1 1 1   11   12    6 o  147.115   4.3754   70.316   3.6852   67.890   4.1910   78.584   7.7374  141.966   4.3959  152.264   7.5666 -10.29892 8.750848 
1 1 1   11   12    7 o  141.787   4.6602   66.828   3.4735   66.116   3.8484   69.956   8.0690  140.116   4.0898  143.459   8.3753 -3.343048 9.320482 
1 1 1   11   12    8 o   32.737   8.8436   2.4919   2.0942   2.4142   2.2691   2.9386   5.4394   28.100   9.7934   37.373   14.729 -9.272537 17.68729 
1 1 1   11   12    9 f   26.481   8.0945   0.4399   1.9455   0.6166   2.0958  -0.6614   5.2331   21.987   8.9751   30.975   13.473 -8.987822 16.18892 
1 1 1   11   12   10 f   21.172   6.3498   0.0936   1.5631   0.1348   2.1197   0.0445   2.3142   20.832   8.8053   21.512   9.1514 -0.6800556 12.69961 
1 1 1   11   12   11 o   45.117   6.9310   7.1967   2.0383   6.5933   2.7919   7.8854   2.9827   43.056   9.8666   47.178   9.7370 -4.121246 13.86209 
1 1 1   11   12   12 o  162.926   3.6373   89.608   3.9722   89.271   5.4462   89.990   5.8060  162.627   4.9867  163.226   5.2965 -0.5994415 7.274628 
1 1 1   11   12   13 f  225.160   3.8984  171.268   5.8914  163.309   8.2448  179.571   8.4214  219.798   5.5856  230.521   5.4398 -10.72351 7.796765 
1 1 1   11   12   14 o  175.986   3.7857  104.809   4.4415  106.144   5.9545  103.135   6.6684  177.320   5.0003  174.652   5.6853 2.667847 7.571397 
1 1 1   11   12   15 o   77.166   4.5217   20.354   2.3194   21.570   3.1271   18.867   3.4581   79.813   5.8342   74.519   6.9099 5.293365 9.043433 
1 1 1   11   12   16 o   38.245   7.1898   5.1979   1.8583   5.2328   2.4143   5.1472   2.9109   38.345   9.4388   38.145   10.848 0.1999245 14.37960 
1 1 1   11   12   17 o  101.422   3.7929   35.032   2.5576   32.789   3.8244   36.847   3.4400   98.405   5.7869  104.440   4.9045 -6.034286 7.585704 
1 1 1   11   12   18 o  251.303   4.7942  215.033   7.7637  212.538   12.901  216.450   9.7209  249.748   7.6920  252.858   5.7245 -3.110580 9.588382 
1 1 1   11   12   19 o  120.683   5.3095   50.494   4.2246   57.406   5.7473   42.369   6.2309  130.028   6.5817  111.337   8.3334 18.69028 10.61902 
1 1 1   11   12   20 o   61.952   6.1588   13.386   2.4901   14.316   3.2374   12.039   3.8967   64.805   7.4387   59.099   9.8179 5.705616 12.31768 
1 1 1   11   12   21 f  215.283   3.8990  156.868   5.6326  149.577   7.7931  164.844   8.1504  210.049   5.5245  220.516   5.5036 -10.46706 7.798087 
1 1 1   11   12   22 o  167.479   5.9242   96.730   6.6189   84.191   9.3617  109.263   9.3595  156.333   8.9168  178.625   7.8022 -22.29210 11.84838 
1 1 1   11   12   23 o  134.071   6.0391   61.787   5.4041   64.091   8.1644   59.990   7.2094  136.119   8.9312  132.023   8.1313 4.095963 12.07824 
1 1 1   11   12   24 f  186.389   3.9247  118.292   4.9082  123.802   6.9299  112.746   6.9526  190.809   5.4080  181.969   5.6893 8.840210 7.849449 
1 1 1   11   12   25 o  140.730   3.8248   67.433   3.6142   65.852   5.0604   69.079   5.1636  139.043   5.4193  142.417   5.3988 -3.374176 7.649558 
1 1 1   11   12   26 o   42.684   6.9324   6.6473   1.9325   6.3486   2.5651   7.0394   2.9388   41.678   9.3897   43.689   10.201 -2.010986 13.86485 
1 1 1   11   13    0 o   43.324   11.932   7.6331   3.0021   0.0000   0.0000   7.6331   3.0021   43.324   11.932   43.324   11.932 -0.000000 0.000000 
1 1 1   11   13    1 o   46.052   6.9700   7.4834   2.0840   7.1982   2.8177   7.8279   3.0966   45.110   9.5960   46.995   10.111 -1.885029 13.94003 
1 1 1   11   13    2 o   55.392   5.5000   9.8979   1.9948   7.8528   2.5197   13.332   3.2651   48.103   7.7997   62.681   7.7567 -14.57722 11.00004 
1 1 1   11   13    3 o   70.193   4.7882   16.923   2.1193   17.428   2.6070   15.939   3.6389   71.860   5.4021   68.525   7.9074 3.335091 9.576453 
1 1 1   11   13    4 o   95.860   4.4774   30.364   2.3881   29.830   2.6936   32.326   5.1625   94.110   4.2619   97.610   7.8755 -3.499603 8.954749 
1 1 1   11   13    5 f  149.477   4.3487   76.824   3.6256   77.927   4.1261   73.087   7.5951  152.135   4.0385  146.819   7.7030 5.316345 8.697430 
1 1 1   11   13    6 o  140.581   4.9303   67.006   3.6912   67.071   4.1181   66.741   8.3254  141.105   4.3457  140.057   8.8513 1.047607 9.860595 
1 1 1   11   13    7 o  113.491   5.2341   42.008   3.1685   40.968   3.5154   46.513   7.3148  110.226   4.7489  116.756   9.3290 -6.530144 10.46816 
1 1 1   11   13    8 o   84.392   6.1985   24.004   2.6829   23.851   2.9556   24.720   6.3946   84.048   5.2363   84.736   11.237 -0.6879959 12.39710 
1 1 1   11   13    9 o  107.571   5.5109   40.091   3.4054   40.835   3.9310   37.854   6.8172  109.959   5.3232  105.182   9.6510 4.777756 11.02176 
1 1 1   11   13   10 o  205.091   3.7694  142.097   5.1914  140.471   7.3530  143.713   7.3304  203.912   5.3694  206.270   5.2918 -2.357880 7.538832 
1 1 1   11   13   11 o   73.695   4.2646   18.682   2.0730   20.651   2.7851   16.235   3.1041   78.187   5.3042   69.202   6.6792 8.984077 8.529105 
1 1 1   11   13   12 o   86.109   4.4414   25.342   2.5431   28.373   3.5197   22.031   3.6785   91.608   5.7211   80.610   6.7950 10.99770 8.882709 
1 1 1   11   13   13 o  108.318   4.0650   40.048   2.9305   44.920   4.0739   34.824   4.2185  115.273   5.2625  101.364   6.1969 13.90839 8.129972 
1 1 1   11   13   14 o  212.025   3.7919  151.905   5.3973  150.234   7.5160  153.684   7.7555  210.836   5.3082  213.215   5.4163 -2.378998 7.583769 
1 1 1   11   13   15 o  150.395   3.6464   76.121   3.6701   72.902   4.9500   80.050   5.4695  146.904   5.0174  153.886   5.2924 -6.981812 7.292716 
1 1 1   11   13   16 o   94.594   3.8814   30.267   2.4618   32.604   3.5192   28.027   3.4450   98.189   5.3370   90.999   5.6372 7.189461 7.762823 
1 1 1   11   13   17 o  283.881   4.8370  267.949   8.8801  295.139   14.999  253.275   11.019  294.353   7.5876  273.409   6.0011 20.94473 9.673917 
1 1 1   11   13   18 o   58.783   7.2387   12.347   2.7152   13.367   3.5525   10.915   4.2108   62.510   8.4623   55.056   11.747 7.454109 14.47732 
1 1 1   11   13   19 o  142.158   4.8827   68.768   4.6548   68.758   6.4151   68.778   6.7646  142.198   6.7177  142.117   7.0877 0.8044434E-01 9.765363 
1 1 1   11   13   20 o  117.551   3.8087   46.827   3.0054   47.007   4.1926   46.637   4.3105  117.800   5.2996  117.302   5.4718 0.4985046 7.617489 
1 1 1   11   13   21 o   85.936   4.4941   24.887   2.5798   21.875   3.4675   28.622   3.8610   80.154   6.4416   91.718   6.2684 -11.56407 8.988144 
1 1 1   11   13   22 o   61.651   5.2733   13.016   2.1541   12.941   2.8228   13.121   3.3332   61.540   6.8302   61.762   8.0362 -0.2215958 10.54662 
1 1 1   11   13   23 o  150.881   6.0332   79.008   6.0990   74.369   8.7279   83.435   8.5263  146.352   8.8801  155.410   8.1694 -9.057663 12.06630 
1 1 1   11   13   24 o  127.354   5.1668   53.983   4.0457   60.666   7.5807   51.322   4.7839  132.083   8.5461  122.625   5.8091 9.458435 10.33357 
1 1 1   11   13   25 o  107.436   3.9089   39.518   2.7282   39.770   3.4545   39.102   4.4473  108.131   4.7572  106.742   6.2039 1.389000 7.817871 
1 1 1   11   14    0 o   59.061   9.0265   12.583   3.3319   0.0000   0.0000   12.583   3.3319   59.061   9.0265   59.061   9.0265 -0.000000 0.000000 
1 1 1   11   14    1 f  277.741   4.0748  260.650   7.6002  258.278   10.742  263.027   10.755  276.469   5.7854  279.013   5.7398 -2.544250 8.149582 
1 1 1   11   14    2 o  149.764   6.2414   76.008   6.1502   74.325   7.9017   78.595   9.7957  147.880   7.9564  151.649   9.6184 -3.768433 12.48270 
1 1 1   11   14    3 o   59.314   7.9074   11.373   2.0235   11.078   2.1482   13.687   6.0262   57.264   5.5861   61.364   14.795 -4.100487 15.81487 
1 1 1   11   14    4 f   30.594   7.6192   3.1452   1.5754   3.6872   1.6406  -3.2674   5.6428   32.309   7.6750   28.879   13.164 3.429865 15.23834 
1 1 1   11   14    5 o   40.002   8.5054   5.7772   2.0634   6.1777   2.2235   3.2926   5.5380   41.910   8.1936   38.093   14.907 3.816818 17.01083 
1 1 1   11   14    6 o  163.494   4.3224   88.268   4.1253   86.123   4.7469   94.886   8.3385  159.830   4.4224  167.157   7.4280 -7.326645 8.644825 
1 1 1   11   14    7 o  152.781   4.7671   77.305   4.0007   75.990   4.4919   82.348   8.7990  150.121   4.4555  155.441   8.4290 -5.320358 9.534111 
1 1 1   11   14    8 o   50.056   8.5048   8.4495   2.3102   8.2895   2.5378   9.2229   5.5809   49.374   7.6536   50.739   15.190 -1.364510 17.00966 
1 1 1   11   14    9 o   76.413   6.3072   17.902   2.7060   16.424   3.0255   23.814   6.0501   69.632   6.4699   83.194   10.829 -13.56205 12.61437 
1 1 1   11   14   10 o  110.383   5.5470   41.628   3.5723   41.811   4.1395   41.091   7.0702  111.222   5.5420  109.544   9.6107 1.678635 11.09409 
1 1 1   11   14   11 o  122.953   4.0435   51.011   3.3328   48.568   4.5490   53.842   4.8967  119.796   5.6544  126.111   5.7818 -6.314682 8.087079 
1 1 1   11   14   12 o  144.553   3.6772   70.616   3.5681   70.948   4.9779   70.266   5.1171  144.917   5.1148  144.189   5.2845 0.7277679 7.354394 
1 1 1   11   14   13 o  109.769   4.0873   40.754   3.0083   40.432   4.1321   41.118   4.3881  109.329   5.6279  110.208   5.9289 -0.8790436 8.174647 
1 1 1   11   14   14 o  131.649   3.7490   58.139   3.3013   52.714   4.4451   64.811   4.9299  124.855   5.3013  138.443   5.3024 -13.58719 7.497928 
1 1 1   11   14   15 o   35.984   7.1614   3.9550   1.7154   2.8348   2.0447   6.6169   3.1520   29.024   9.2822   42.944   10.908 -13.92011 14.32288 
1 1 1   11   14   16 o  134.664   5.0476   62.729   4.4830   72.802   6.1690   51.457   6.5260  146.512   6.2697  122.815   7.9122 23.69711 10.09517 
1 1 1   11   14   17 o  128.818   4.6495   55.972   4.0078   50.482   5.4242   62.571   5.9475  121.899   6.6259  135.736   6.5245 -13.83675 9.298993 
1 1 1   11   14   18 o  193.984   5.0026  127.677   6.4995  120.908   8.8040  135.785   9.6355  188.405   6.9582  199.564   7.1895 -11.15970 10.00527 
1 1 1   11   14   19 o   93.655   3.8105   30.060   2.3435   31.588   3.0592   27.889   3.6460   96.666   4.7124   90.644   5.9894 6.021736 7.620990 
1 1 1   11   14   20 o   61.893   4.9694   13.088   2.0648   12.780   2.8711   13.418   2.9715   61.145   6.9919   62.642   7.0635 -1.496288 9.938744 
1 1 1   11   14   21 o   30.015   7.0297   2.9928   1.7050   3.9443   2.2780   1.7811   2.5709   33.303   9.6360   26.726   10.238 6.577589 14.05935 
1 1 1   11   14   22 o   69.302   4.7844   16.599   2.1999   17.674   2.9567   15.266   3.2927   71.963   6.1180   66.641   7.3573 5.322304 9.568724 
1 1 1   11   14   23 o  108.867   5.2348   41.969   3.4336   43.537   4.0928   38.241   6.3091  113.064   5.3902  104.669   8.9755 8.395416 10.46964 
1 1 1   11   14   24 o   63.017   9.0798   14.732   3.6960   18.033   5.6250   12.225   4.9029   69.418   12.527   56.616   13.147 12.80195 18.15961 
1 1 1   11   15    0 o   36.242   13.574   6.0151   3.0829   0.0000   0.0000   6.0151   3.0829   36.242   13.574   36.242   13.574 -0.000000 0.000000 
1 1 1   11   15    1 o  185.532   3.8999  116.180   4.8223  115.077   6.4223  117.605   7.3016  184.594   5.1806  186.469   5.8307 -1.874634 7.799704 
1 1 1   11   15    2 f   29.123   8.9754  -0.4549   2.8544  -0.8122   3.2793   0.6622   5.7980   23.897   10.523   34.349   14.543 -10.45226 17.95081 
1 1 1   11   15    3 f  101.085   7.2824   35.193   4.9275   38.002   6.9198   32.304   7.0182  105.298   9.7855   96.871   10.788 8.426689 14.56481 
1 1 1   11   15    4 o  176.563   5.0298  105.290   5.5624  104.353   6.7328  107.305   9.8725  175.672   5.7069  177.455   8.2841 -1.783432 10.05960 
1 1 1   11   15    5 o  146.061   5.1803   69.887   4.7066   65.961   5.6053   79.271   8.6663  139.628   5.9777  152.494   8.4622 -12.86626 10.36060 
1 1 1   11   15    6 o  187.416   4.9985  118.747   5.9130  117.934   7.2118  120.416   10.329  186.766   5.7498  188.065   8.1780 -1.298569 9.996940 
1 1 1   11   15    7 o   39.830   9.8909   5.0673   3.3039   6.3056   4.0978   2.7671   5.5852   42.462   13.080   37.197   14.840 5.265553 19.78178 
1 1 1   11   15    8 f  134.697   4.9043   59.909   3.5770   58.752   3.9939   64.599   8.0411  131.951   4.5071  137.442   8.7117 -5.491501 9.808528 
1 1 1   11   15    9 o   50.756   8.7987   10.138   2.5986   11.012   2.8826   6.3485   6.0031   56.874   7.5472   44.638   15.897 12.23608 17.59742 
1 1 1   11   15   10 o  227.073   5.0149  175.886   6.9724  177.030   8.3211  173.190   12.774  228.852   5.4142  225.294   8.4431 3.557480 10.02990 
1 1 1   11   15   11 f   80.224   4.5522   21.710   2.4375   20.851   3.2455   22.821   3.6917   78.446   6.1605   82.001   6.7036 -3.554626 9.104430 
1 1 1   11   15   12 o  130.297   3.9030   57.486   3.4123   58.757   4.7617   56.144   4.8923  131.804   5.3795  128.791   5.6563 3.013382 7.805944 
1 1 1   11   15   13 o  195.191   3.7467  128.817   4.9111  127.084   6.9109  130.586   6.9804  193.861   5.3082  196.520   5.2891 -2.658417 7.493456 
1 1 1   11   15   14 o   82.944   4.1323   23.185   2.2961   21.466   3.1219   25.209   3.3887   79.613   5.8390   86.274   5.8488 -6.661118 8.264535 
1 1 1   11   15   15 o   71.671   5.9845   17.460   2.7794   17.146   3.4858   18.009   4.6052   70.960   7.3146   72.382   9.4739 -1.422066 11.96900 
1 1 1   11   15   16 o  187.831   4.8861  119.895   6.1571  116.812   8.4789  123.335   8.9554  185.315   6.8130  190.348   7.0056 -5.033310 9.772166 
1 1 1   11   15   17 o  110.462   4.9175   41.673   3.6290   42.409   4.9149   40.792   5.3811  111.628   6.5562  109.297   7.3311 2.330872 9.835093 
1 1 1   11   15   18 o  223.423   4.0213  169.200   6.0065  168.707   8.1129  169.799   8.9353  223.164   5.4133  223.682   5.9482 -0.5181580 8.042668 
1 1 1   11   15   19 f  138.593   3.5862   64.867   3.3284   68.766   4.9395   61.625   4.5046  142.365   5.1664  134.821   4.9752 7.544098 7.172419 
1 1 1   11   15   20 f  204.029   3.8199  141.300   5.2309  139.208   7.2530  143.568   7.5513  202.485   5.3337  205.574   5.4697 -3.088242 7.639787 
1 1 1   11   15   21 o  145.151   3.7880   71.652   3.6906   71.364   5.1335   71.959   5.3096  144.877   5.2762  145.425   5.4366 -0.5473328 7.575962 
1 1 1   11   15   22 o  201.090   3.8556  137.839   5.2055  141.658   7.3716  134.040   7.3517  203.907   5.3832  198.273   5.5212 5.633133 7.711134 
1 1 1   11   15   23 o  174.555   3.8703  103.871   4.5319   99.612   6.2312  108.655   6.6032  170.786   5.4328  178.325   5.5138 -7.539505 7.740652 
1 1 1   11   16    0 o  259.283   5.6688  226.900   9.8603   0.0000   0.0000  226.900   9.8603  259.283   5.6688  259.283   5.6688 -0.000000 0.000000 
1 1 1   11   16    1 o  254.918   5.0391  217.133   7.9332  230.126   14.580  211.668   9.4554  259.686   8.3601  250.151   5.6284 9.535049 10.07818 
1 1 1   11   16    2 o  144.306   6.4908   71.310   6.0595   98.822   8.9677   48.194   8.2200  170.309   7.8406  118.303   10.346 52.00598 12.98158 
1 1 1   11   16    3 f  311.209   6.4657  331.823   13.485  360.880   19.288  304.041   18.860  324.736   8.8442  297.683   9.4339 27.05328 12.93131 
1 1 1   11   16    4 o  102.846   5.9354   35.484   3.6691   34.690   4.2962   37.624   7.0533  101.141   6.3250  104.551   10.045 -3.410103 11.87090 
1 1 1   11   16    5 o  189.939   4.8766  116.776   5.7981  107.611   6.9150  138.476   10.640  178.301   5.7749  201.576   7.8597 -23.27505 9.753191 
1 1 1   11   16    6 o  145.563   5.2625   71.805   4.7554   71.401   5.7180   72.711   8.5639  145.249   5.8619  145.877   8.7416 -0.6279449 10.52509 
1 1 1   11   16    7 o   30.662   9.2561   0.2874   3.0321   1.0621   5.8285   0.0000   3.5503   34.981   14.683   26.344   11.274 8.636145 18.51222 
1 1 1   11   16    8 o  176.186   6.2477  106.319   7.3715  104.148   10.772  108.232   10.109  174.356   9.1995  178.016   8.4561 -3.659882 12.49543 
1 1 1   11   16    9 o   48.396   10.827   7.9565   4.3588   2.1595   6.5373   12.596   5.8487   38.239   15.758   58.554   14.851 -20.31441 21.65331 
1 1 1   11   16   10 o  138.902   6.2589   66.074   5.8354   68.566   8.2580   63.588   8.2469  141.569   8.6859  136.236   9.0138 5.333450 12.51772 
1 1 1   11   16   11 o  181.081   5.0334  114.011   5.3989  117.044   6.3446  106.052   10.278  186.101   5.0765  176.061   8.6930 10.03981 10.06674 
1 1 1   11   16   12 o  116.136   3.8557   45.848   2.9927   49.328   4.1500   42.077   4.3199  120.802   5.1154  111.471   5.7706 9.331139 7.711444 
1 1 1   11   16   13 o  143.221   4.8588   68.370   4.2124   66.637   4.9498   72.921   8.0215  140.362   5.2511  146.081   8.1766 -5.719055 9.717509 
1 1 1   11   16   14 o  208.026   4.9478  146.443   6.8897  131.793   9.3768  163.632   10.157  196.744   7.0968  219.309   6.8963 -22.56429 9.895609 
1 1 1   11   16   15 o   24.253   6.9528   0.6523   1.8964   2.2516   2.2224  -3.6318   3.6374   27.253   9.6760   21.253   9.9870 6.000698 13.90555 
1 1 1   11   16   16 o  158.025   4.8007   84.113   5.0618   77.538   6.7078   92.809   7.7141  150.981   6.6156  165.068   6.9587 -14.08687 9.601499 
1 1 1   11   16   17 o   89.301   3.9309   27.470   2.2841   28.822   2.9341   25.392   3.6388   92.266   4.7352   86.336   6.2759 5.929977 7.861863 
1 1 1   11   16   18 o  147.255   3.7262   73.639   3.6810   75.363   5.1286   71.807   5.2864  149.076   5.1227  145.434   5.4125 3.642395 7.452338 
1 1 1   11   16   19 o   77.425   4.4715   20.671   2.3007   22.699   3.1481   18.346   3.3707   81.655   5.7409   73.195   6.8572 8.459587 8.943089 
1 1 1   11   16   20 o   37.071   6.9548   4.8562   1.7514   4.0062   2.2903   6.0532   2.7179   33.407   9.6607   40.734   10.007 -7.326900 13.90957 
1 1 1   11   16   21 o   37.683   6.1447   4.9563   1.5398   3.3833   2.0254   7.1104   2.3702   30.783   9.1365   44.583   8.2191 -13.79988 12.28939 
1 1 1   11   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17    1 o   82.753   6.2649   23.209   3.4817   0.0000   0.0000   23.209   3.4817  ?   ?    82.753   6.2649      ?      ? 
1 1 1   11   17    2 o   59.687   7.7945   12.137   3.1244   0.0000   0.0000   12.137   3.1244  ?   ?    59.687   7.7945      ?      ? 
1 1 1   11   17    3 o  156.986   8.4500   84.198   8.9087   0.0000   0.0000   84.198   8.9087  ?   ?   156.986   8.4500      ?      ? 
1 1 1   11   17    4 o   40.885   8.7413   6.1543   2.2336   6.6658   2.4162   3.1485   5.8571   43.432   8.5879   38.337   15.228 5.095745 17.48258 
1 1 1   11   17    5 o  263.388   4.8836  238.719   7.4194  241.692   8.5667  229.795   14.841  267.526   4.7682  259.250   8.5243 8.276367 9.767257 
1 1 1   11   17    6 o  148.096   4.8179   71.093   3.7749   69.070   4.1742   80.173   8.8440  143.084   4.3441  153.109   8.6011 -10.02582 9.635891 
1 1 1   11   17    7 o  123.863   5.3073   54.412   3.3678   55.703   3.7383   48.852   7.7591  128.497   4.3320  119.229   9.6903 9.267883 10.61457 
1 1 1   11   17    8 o  203.745   4.8225  144.038   5.3553  146.307   6.0463  135.775   11.536  208.251   4.3232  199.238   8.6219 9.013000 9.645053 
1 1 1   11   17    9 o   54.753   11.517   10.764   4.6763   7.3732   6.5204   14.354   6.7102   47.267   16.594   62.239   15.974 -14.97193 23.03307 
1 1 1   11   17   10 o  234.240   5.1542  182.995   7.6814  175.352   9.3709  198.648   13.411  227.405   6.1361  241.076   8.2833 -13.67119 10.30847 
1 1 1   11   17   11 o  133.921   5.8258   61.454   5.0796   60.781   8.2334   61.868   6.4543  133.025   9.2162  134.817   7.1287 -1.792038 11.65153 
1 1 1   11   17   12 o   89.286   10.990   27.697   6.5898   0.0000   0.0000   27.697   6.5898  ?   ?    89.286   10.990      ?      ? 
1 1 1   11   17   13 o  114.396   4.5895   43.523   3.4851   37.672   4.5361   51.954   5.4450  105.239   6.4181  123.553   6.5622 -18.31330 9.179052 
1 1 1   11   17   14 o  205.367   4.8417  143.363   6.6689  139.417   9.1564  147.822   9.7325  202.407   6.7361  208.327   6.9564 -5.920090 9.683349 
1 1 1   11   17   15 o   60.266   6.3418   13.382   2.1532   14.166   2.5337   11.346   4.0850   64.557   5.8440   55.975   11.257 8.582493 12.68366 
1 1 1   11   17   16 o   65.875   4.9559   15.106   2.1126   15.949   2.6993   13.772   3.3940   68.471   5.8702   63.279   7.9866 5.191769 9.911821 
1 1 1   11   17   17 o   48.764   6.2699   7.9810   1.8947   6.8867   2.3114   10.223   3.3081   44.057   8.1109   53.470   9.5635 -9.412762 12.53984 
1 1 1   11   17   18 o   19.406   6.0599  -0.5130   1.5309  -0.1739   1.9680  -1.0328   2.4363   19.167   8.2996   19.646   8.8322 -0.4788170 12.11983 
1 1 1   11   17   19 o  100.157   3.9135   34.334   2.6213   36.585   3.6318   31.886   3.7872  103.682   5.2159   96.632   5.8359 7.049438 7.827039 
1 1 1   11   17   20 o   25.891   6.8212   1.8876   1.5778   1.7201   2.0991   2.1052   2.3923   24.877   9.3137   26.905   9.9685 -2.028170 13.64243 
1 1 1   11   18    0 o  339.131   9.3680  391.302   21.299   0.0000   0.0000  391.302   21.299  339.131   9.3680  339.131   9.3680 -0.000000 0.000000 
1 1 1   11   18    1 o  110.875   4.4514   42.110   3.1987   43.394   4.0622   40.014   5.1895  113.275   5.3399  108.476   7.1236 4.799873 8.902839 
1 1 1   11   18    2 o   52.555   8.9475   8.9706   2.5715   8.3600   2.8434   11.714   6.0264   48.664   9.0329   56.446   15.448 -7.781181 17.89508 
1 1 1   11   18    3 o  144.376   6.1261   70.655   5.9398   70.655   5.9398   0.0000   0.0000  144.376   6.1261  ?   ?       ?      ? 
1 1 1   11   18    4 o   31.237   9.6697   3.3518   2.2364   3.3518   2.2364   0.0000   0.0000   31.237   9.6697  ?   ?       ?      ? 
1 1 1   11   18    5 o  104.452   5.5915   36.929   3.9223   36.929   3.9223   0.0000   0.0000  104.452   5.5915  ?   ?       ?      ? 
1 1 1   11   18    6 o   62.172   6.4032   13.119   2.6736   13.119   2.6736   0.0000   0.0000   62.172   6.4032  ?   ?       ?      ? 
1 1 1   11   18    7 o  221.327   4.3517  165.317   6.4682  165.317   6.4682   0.0000   0.0000  221.327   4.3517  ?   ?       ?      ? 
1 1 1   11   18    8 o  119.315   3.9500   48.007   3.1651   48.007   3.1651   0.0000   0.0000  119.315   3.9500  ?   ?       ?      ? 
1 1 1   11   18    9 o  119.925   4.8810   48.976   3.0438   48.988   3.3716   48.922   7.0768  120.483   4.1670  119.367   8.8280 1.115845 9.762028 
1 1 1   11   18   10 o  160.088   4.8233   85.904   4.0243   85.087   4.4501   89.568   9.4281  158.752   4.1740  161.423   8.6969 -2.670792 9.646684 
1 1 1   11   18   11 o  109.705   4.8704   40.707   3.5883   40.707   3.5883   0.0000   0.0000  109.705   4.8704  ?   ?       ?      ? 
1 1 1   11   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   14 o  115.007   4.7468   43.997   3.6183   37.061   4.7009   54.079   5.6677  104.173   6.7195  125.841   6.7064 -21.66841 9.493553 
1 1 1   11   18   15 o  136.822   3.6113   63.288   3.3082   56.753   4.5406   70.681   4.8296  129.288   5.2296  144.357   4.9818 -15.06885 7.222621 
1 1 1   11   18   16 o   91.487   3.9524   28.565   2.4102   29.070   3.2344   27.933   3.6140   92.483   5.2076   90.492   5.9469 1.991951 7.904778 
1 1 1   11   18   17 f   87.005   4.0745   25.974   2.3565   26.995   3.1561   24.687   3.5427   89.061   5.2767   84.950   6.2098 4.111534 8.148953 
1 1 1   11   18   18 o   31.777   6.5927   3.7882   1.5593   4.7628   1.9343   1.9791   2.6353   36.333   8.1304   27.222   10.380 9.110582 13.18533 
1 1 1   11   19    0 f   37.869   12.181   6.1782   2.7343   0.0000   0.0000   6.1782   2.7343   37.869   12.181   37.869   12.181 -0.000000 0.000000 
1 1 1   11   19    1 o  126.168   5.0234   56.492   3.7434   59.376   4.4238   49.219   7.0252  132.523   4.9706  119.812   8.7310 12.71112 10.04680 
1 1 1   11   19    2 o   36.929   9.0828   0.8089   2.2786  -0.7971   2.4598   10.520   6.0486   20.339   9.0268   53.518   15.764 -33.17838 18.16558 
1 1 1   11   19    3 o  107.666   5.7742   39.824   3.4195   39.951   3.8624   39.366   7.3537  108.644   5.2938  106.687   10.264 1.956604 11.54843 
1 1 1   11   19    4 o   39.800   8.2229   5.7101   2.0278   5.9905   2.2372   4.4190   4.8000   41.103   8.3887   38.496   14.145 2.606556 16.44584 
1 1 1   11   19    5 o   36.497   8.7453   3.2654   2.0152   2.5413   2.1990   7.0610   5.0343   28.189   9.6506   44.804   14.587 -16.61452 17.49050 
1 1 1   11   19    6 o   99.486   5.5136   37.044   2.6475   38.684   2.9147   29.309   6.3302  107.057   4.0540   91.915   10.255 15.14176 11.02728 
1 1 1   11   19    7 o  105.410   5.1222   37.016   2.8513   36.467   3.1618   39.405   6.5980  103.882   4.5322  106.938   9.1873 -3.055763 10.24437 
1 1 1   11   19    8 o   45.464   5.9789   6.4297   1.5997   5.3658   1.8532   9.5399   3.1687   39.055   7.3351   51.873   9.4439 -12.81769 11.95788 
1 1 1   11   19    9 o   20.840   8.1510   0.9160   1.6549   0.9160   1.6549   0.0000   0.0000   20.840   8.1510  ?   ?       ?      ? 
1 1 1   11   19   10 f  103.818   5.0501   36.545   3.5210   36.545   3.5210   0.0000   0.0000  103.818   5.0501  ?   ?       ?      ? 
1 1 1   11   19   11 f   75.764   5.3801   19.488   2.7374   19.488   2.7374   0.0000   0.0000   75.764   5.3801  ?   ?       ?      ? 
1 1 1   11   19   12 o  130.077   5.7881   57.549   5.0563   57.549   5.0563   0.0000   0.0000  130.077   5.7881  ?   ?       ?      ? 
1 1 1   11   19   13 o  145.073   6.0994   71.786   5.9424   71.786   5.9424   0.0000   0.0000  145.073   6.0994  ?   ?       ?      ? 
1 1 1   11   19   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   19   15 o   84.589   7.7043   24.729   4.3767   0.0000   0.0000   24.729   4.3767  ?   ?    84.589   7.7043      ?      ? 
1 1 1   11   19   16 o  162.595   4.1808   89.652   4.3929   87.474   5.4809   93.563   7.3458  160.258   5.0926  164.932   6.6319 -4.674408 8.361641 
1 1 1   11   20    0 o   46.723   9.5774   8.2685   2.6561   0.0000   0.0000   8.2685   2.6561   46.723   9.5774   46.723   9.5774 -0.000000 0.000000 
1 1 1   11   20    1 o   43.872   6.8421   6.8001   1.9474   6.1733   2.5677   7.6488   2.9878   41.533   9.4222   46.211   9.9237 -4.677708 13.68420 
1 1 1   11   20    2 o   95.763   6.0107   29.864   3.2422   28.588   3.6578   34.543   7.0035   91.772   5.9350   99.755   10.454 -7.983528 12.02133 
1 1 1   11   20    3 o  103.697   6.0119   36.465   3.3940   36.125   3.8083   37.778   7.4822  103.223   5.4937  104.170   10.695 -0.9462433 12.02373 
1 1 1   11   20    4 o  155.166   4.6590   83.031   3.9844   83.795   4.5099   80.314   8.5048  157.477   4.2644  152.855   8.2850 4.622482 9.318034 
1 1 1   11   20    5 o   77.298   5.7658   20.779   2.3260   20.914   2.5852   20.207   5.3301   78.566   4.8996   76.030   10.439 2.535484 11.53166 
1 1 1   11   20    6 o   32.179   7.9584   3.3502   1.8139   3.6265   1.9820   1.9255   4.5003   31.899   8.9094   32.459   13.190 -0.5599976 15.91671 
1 1 1   11   20    7 o   35.433   8.1106   3.5430   1.5452   3.3192   1.6341   5.4333   4.7491   30.513   7.9092   40.354   14.162 -9.841146 16.22117 
1 1 1   11   20    8 o  118.797   4.6745   47.780   3.7294   47.780   3.7294   0.0000   0.0000  118.797   4.6745  ?   ?       ?      ? 
1 1 1   11   20    9 o   72.858   5.3933   18.032   2.6389   18.032   2.6389   0.0000   0.0000   72.858   5.3933  ?   ?       ?      ? 
1 1 1   11   20   10 o   71.806   5.2458   17.518   2.5297   17.518   2.5297   0.0000   0.0000   71.806   5.2458  ?   ?       ?      ? 
1 1 1   11   20   11 o   89.818   4.3863   27.326   2.6458   27.326   2.6458   0.0000   0.0000   89.818   4.3863  ?   ?       ?      ? 
1 1 1   11   20   12 o   33.178   7.3130   3.6921   1.5877   3.5934   1.7930   4.0506   3.4172   31.618   8.3283   34.737   12.023 -3.118542 14.62598 
1 1 1   11   20   13 o   69.480   6.1951   16.659   2.3929   16.501   2.7086   17.221   5.1071   69.491   5.8039   69.470   10.947 0.2140045E-01 12.39023 
1 1 1   11   20   14 o  174.151   4.8334  107.175   5.0479  110.749   5.9926   98.443   9.3666  180.354   4.9477  167.947   8.3046 12.40619 9.666709 
1 1 1   11   21    0 o   74.960   6.1437   19.381   3.0450   0.0000   0.0000   19.381   3.0450   74.960   6.1437   74.960   6.1437 -0.000000 0.000000 
1 1 1   11   21    1 o   75.809   4.4142   19.731   2.2298   21.995   3.1069   17.326   3.2022   80.411   5.7533   71.207   6.6963 9.204704 8.828393 
1 1 1   11   21    2 o   51.161   5.2311   8.6597   1.7510   7.6524   2.1958   10.419   2.9020   47.290   6.9140   55.032   7.8522 -7.742184 10.46228 
1 1 1   11   21    3 o   39.773   8.5366   6.1607   2.2529   6.9144   2.4444   1.9086   5.8059   44.021   8.5765   35.524   14.763 8.497845 17.07318 
1 1 1   11   21    4 o   83.140   5.5516   20.864   2.5729   18.824   2.8625   29.441   5.8698   74.365   5.7318   91.915   9.5093 -17.55011 11.10314 
1 1 1   11   21    5 o   63.064   5.7136   13.542   2.4198   13.542   2.4198   0.0000   0.0000   63.064   5.7136  ?   ?       ?      ? 
1 1 1   11   21    6 o   27.024   7.3432   2.5939   1.3675   2.5939   1.3675   0.0000   0.0000   27.024   7.3432  ?   ?       ?      ? 
1 1 1   11   21    7 o   28.184   8.2446   2.8061   1.6595   2.8061   1.6595   0.0000   0.0000   28.184   8.2446  ?   ?       ?      ? 
1 1 1   11   21    8 o   70.295   4.9023   16.783   2.3143   16.783   2.3143   0.0000   0.0000   70.295   4.9023  ?   ?       ?      ? 
1 1 1   11   21    9 o   46.676   5.8768   7.4419   1.8422   7.4419   1.8422   0.0000   0.0000   46.676   5.8768  ?   ?       ?      ? 
1 1 1   11   21   10 o   86.986   5.4606   22.164   2.2298   20.738   2.3792   32.460   6.3935   78.158   4.5328   95.814   9.9361 -17.65596 10.92115 
1 1 1   11   21   11 o   36.654   8.5579   4.4623   1.7621   4.5395   1.8479   3.6885   5.8501   35.474   7.9533   37.834   15.156 -2.360451 17.11578 
1 1 1   11   22    0 o  123.952   5.0965   52.182   4.2262   0.0000   0.0000   52.182   4.2262  123.952   5.0965  123.952   5.0965 -0.000000 0.000000 
1 1 1   11   22    1 o   47.342   5.6383   7.7367   1.7432   6.9210   2.2856   8.8710   2.6952   44.073   8.0175   50.611   7.9298 -6.537193 11.27658 
1 1 1   11   22    2 o   58.622   5.0965   11.148   1.9327   9.4106   2.3743   14.561   3.3273   52.340   6.7547   64.903   7.6336 -12.56299 10.19301 
1 1 1   11   22    3 o   40.431   9.0879   5.9301   2.4075   5.9301   2.4075   0.0000   0.0000   40.431   9.0879  ?   ?       ?      ? 
1 1 1   11   22    4 o   40.448   7.5366   5.8247   1.9719   5.8247   1.9719   0.0000   0.0000   40.448   7.5366  ?   ?       ?      ? 
1 1 1   11   22    5 o   42.553   5.5618   6.1831   1.5894   6.1831   1.5894   0.0000   0.0000   42.553   5.5618  ?   ?       ?      ? 
1 1 1   11   22    6 f   36.321   6.0293   4.5206   1.4707   4.5206   1.4707   0.0000   0.0000   36.321   6.0293  ?   ?       ?      ? 
1 1 1   11   22    7 f   67.287   14.233   17.452   6.2306   17.452   6.2306   0.0000   0.0000   67.287   14.233  ?   ?       ?      ? 
1 1 1   12    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    9 o   22.517   14.023   1.1204   4.2953   1.1204   4.2953   0.0000   0.0000   22.517   14.023   22.517   14.023 -0.000000 0.000000 
1 1 1   12    0   10 o  272.825   5.7974  251.653   10.600  248.311   15.000  254.987   14.980  270.996   8.2597  274.653   8.1374 -0.000000 0.000000 
1 1 1   12    0   11 f  114.997   5.7028   45.233   4.3539   45.669   6.2153   44.814   6.1010  115.539   8.1017  114.456   8.0279 -0.000000 0.000000 
1 1 1   12    0   12 o   95.845   6.4467   31.875   4.0157   37.033   5.7811   27.065   5.5823  103.763   8.4238   87.928   9.7612 -0.000000 0.000000 
1 1 1   12    0   13 o   42.495   10.580   7.7163   2.6192   8.9994   4.5774   7.0916   3.1938   44.420   16.507   40.571   13.237 -0.000000 0.000000 
1 1 1   12    0   14 f  138.860   5.4438   65.597   5.0371   69.113   7.2091   62.243   7.0409  142.556   7.5791  135.165   7.8164 -0.000000 0.000000 
1 1 1   12    0   15 f  166.969   5.3189   94.589   5.9349   91.567   8.2958   97.757   8.4940  164.214   7.5589  169.725   7.4852 -0.000000 0.000000 
1 1 1   12    0   16 o  348.282   6.5595  411.246   15.317  409.188   21.709  413.285   21.615  347.396   9.3205  349.167   9.2323 -0.000000 0.000000 
1 1 1   12    0   17 o  369.632   6.8147  464.053   16.888  455.807   23.886  472.296   23.882  366.304   9.7251  372.961   9.5490 -0.000000 0.000000 
1 1 1   12    0   18 o  133.464   7.8363   60.818   6.9683   0.0000   0.0000   60.818   6.9683  133.464   7.8363  133.464   7.8363 -0.000000 0.000000 
1 1 1   12    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   23 o   34.057   17.187   5.9429   4.8684   5.9429   4.8684   0.0000   0.0000   34.057   17.187   34.057   17.187 -0.000000 0.000000 
1 1 1   12    0   24 o  140.271   5.7444   67.044   5.3578   72.221   7.8946   62.624   7.2950  145.310   8.1485  135.232   8.0990 -0.000000 0.000000 
1 1 1   12    0   25 o   26.953   10.452   3.2899   2.9800   0.3884   4.7586   5.1620   3.8223   22.087   14.164   31.820   15.374 -0.000000 0.000000 
1 1 1   12    0   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   28 o   77.497   8.1764   19.806   3.4194   26.556   7.2423   17.870   3.8790   84.069   13.993   70.926   8.4617 -0.000000 0.000000 
1 1 1   12    0   29 o   52.430   9.0372   10.955   2.7080   10.608   3.4869   11.481   4.2985   52.209   11.347   52.651   14.069 -0.000000 0.000000 
1 1 1   12    1    0 o  135.673   7.5256   62.564   6.8086   0.0000   0.0000   62.564   6.8086  135.673   7.5256  135.673   7.5256 -0.000000 0.000000 
1 1 1   12    1    1 o   81.530   6.6471   22.623   3.6176   19.783   5.1144   25.465   5.1177   76.341   9.9756   86.718   8.7876 -10.37674 13.29414 
1 1 1   12    1    2 o  142.843   7.5077   68.947   7.2021   68.947   7.2021   0.0000   0.0000  142.843   7.5077  ?   ?       ?      ? 
1 1 1   12    1    3 o  106.988   8.1427   38.726   5.8506   38.726   5.8506   0.0000   0.0000  106.988   8.1427  ?   ?       ?      ? 
1 1 1   12    1    4 o  161.385   7.3613   88.006   7.9783   88.006   7.9783   0.0000   0.0000  161.385   7.3613  ?   ?       ?      ? 
1 1 1   12    1    5 f   28.139   12.004  -0.0031   4.0024  -0.0031   4.0024   0.0000   0.0000   28.139   12.004  ?   ?       ?      ? 
1 1 1   12    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    7 o  129.611   7.7940   56.812   6.7842   56.812   6.7842   0.0000   0.0000  129.611   7.7940  ?   ?       ?      ? 
1 1 1   12    1    8 o  226.724   5.4359  173.881   8.2765  175.761   11.717  172.008   11.693  227.954   7.6535  225.493   7.7214 2.461243 10.87177 
1 1 1   12    1    9 o  251.108   6.2488  216.089   10.339  201.221   15.939  226.888   13.584  243.298   9.7551  258.917   7.8120 -15.61880 12.49763 
1 1 1   12    1   10 o  264.975   5.7438  237.661   10.221  237.101   14.434  238.225   14.476  264.662   8.1209  265.288   8.1250 -0.6253357 11.48760 
1 1 1   12    1   11 o  215.566   5.1030  160.731   6.7075  148.239   12.169  166.183   8.0390  209.088   8.6660  222.044   5.3910 -12.95566 10.20598 
1 1 1   12    1   12 o  289.821   5.1996  286.680   9.5226  291.918   11.701  276.405   16.388  294.148   5.9231  285.493   8.5475 8.654785 10.39914 
1 1 1   12    1   13 o  101.725   5.9645   35.188   4.0618   33.254   5.8725   36.961   5.6240   98.990   8.8335  104.459   8.0169 -5.468689 11.92908 
1 1 1   12    1   14 o  185.768   5.3940  116.963   6.7267  115.618   9.6141  118.252   9.4150  184.694   7.7511  186.841   7.5033 -2.146988 10.78790 
1 1 1   12    1   15 o  101.134   6.1110   34.855   4.1418   32.901   5.9272   36.720   5.7899   98.307   8.9778  103.960   8.2931 -5.652763 12.22197 
1 1 1   12    1   16 o  155.575   5.4448   82.092   5.6846   82.980   8.2154   81.277   7.8739  156.355   7.8239  154.795   7.5743 1.560654 10.88961 
1 1 1   12    1   17 o  106.510   5.2992   39.560   3.5016   35.713   6.1207   41.432   4.2692  102.309   8.9083  110.711   5.7420 -8.402596 10.59849 
1 1 1   12    1   18 o  231.540   4.0054  181.236   6.2262  174.900   8.7455  187.747   8.8662  227.421   5.7261  235.660   5.6022 -8.239655 8.010818 
1 1 1   12    1   19 f  108.518   4.2024   39.831   3.0623   40.612   4.3649   39.075   4.2972  109.566   5.9321  107.470   5.9540 2.096069 8.404782 
1 1 1   12    1   20 o   59.078   6.0344   11.971   2.3821   11.352   3.4908   12.509   3.2587   57.585   9.0266   60.571   8.0111 -2.986298 12.06884 
1 1 1   12    1   21 o   31.909   7.4565   3.3599   1.8274   3.4208   2.3256   3.2615   2.9543   31.624   9.8725   32.194   11.177 -0.5706272 14.91302 
1 1 1   12    1   22 o   99.953   4.3124   33.836   2.8937   35.071   4.1496   32.668   4.0372  101.730   6.0739   98.177   6.1232 3.553352 8.624756 
1 1 1   12    1   23 o  153.459   3.9361   79.712   4.0561   79.898   5.7025   79.520   5.7705  153.649   5.5264  153.268   5.6062 0.3813934 7.872172 
1 1 1   12    1   24 f   59.221   7.0412   11.766   2.6883   15.031   4.3788   9.7911   3.4057   65.999   9.8792   52.442   10.036 13.55684 14.08230 
1 1 1   12    1   25 o   28.466   8.6069  -0.3669   2.8955  -1.8277   3.7053   1.9243   4.6404   23.853   10.792   33.080   13.411 -9.226660 17.21380 
1 1 1   12    1   26 f  125.559   5.9240   54.190   4.9758   52.258   6.7006   56.564   7.4292  123.183   8.0997  127.935   8.6469 -4.751579 11.84801 
1 1 1   12    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   28 o   29.501   12.217   1.2571   3.9565   1.2571   3.9565   0.0000   0.0000   29.501   12.217  ?   ?       ?      ? 
1 1 1   12    1   29 o   61.059   5.7271   12.725   2.3033   11.707   2.9373   14.350   3.7116   58.106   7.5272   64.013   8.6338 -5.907631 11.45428 
1 1 1   12    2    0 o   29.487   15.556   4.2808   4.1068   0.0000   0.0000   4.2808   4.1068   29.487   15.556   29.487   15.556 -0.000000 0.000000 
1 1 1   12    2    1 o  173.535   5.1335  101.744   5.9813   99.634   8.4798  103.833   8.4381  171.731   7.3526  175.339   7.1659 -3.607910 10.26702 
1 1 1   12    2    2 o   99.080   5.8583   33.207   3.8749   28.556   5.3757   38.237   5.5904   91.820   8.7178  106.341   7.8280 -14.52034 11.71650 
1 1 1   12    2    3 o  128.285   5.4939   55.453   4.7332   55.453   4.7332   0.0000   0.0000  128.285   5.4939  ?   ?       ?      ? 
1 1 1   12    2    4 o  327.973   8.7654  364.441   19.306  364.441   19.306   0.0000   0.0000  327.973   8.7654  ?   ?       ?      ? 
1 1 1   12    2    5 o  275.079   5.8012  256.105   10.713  247.166   15.102  265.159   15.199  270.216   8.3222  279.943   8.0845 -9.726227 11.60249 
1 1 1   12    2    6 o  165.523   5.3509   92.655   5.9446   89.295   8.4259   95.985   8.3880  162.512   7.7204  168.534   7.4110 -6.022629 10.70179 
1 1 1   12    2    7 o  173.794   5.3212  102.110   6.2106  102.775   8.7990  101.449   8.7674  174.360   7.5144  173.228   7.5363 1.131729 10.64248 
1 1 1   12    2    8 o   70.276   7.5285   16.810   3.5492   15.743   4.9432   17.945   5.0992   67.959   10.831   72.593   10.460 -4.634293 15.05696 
1 1 1   12    2    9 o  106.306   5.9056   38.267   4.2147   36.930   5.8956   39.665   6.0276  104.402   8.4087  108.211   8.2943 -3.809471 11.81112 
1 1 1   12    2   10 o  243.585   5.6281  200.787   9.2022  209.250   13.079  192.490   12.950  248.699   7.8307  238.472   8.0860 10.22668 11.25626 
1 1 1   12    2   11 o   49.882   9.0674   8.6275   3.2930   3.8876   4.5839   13.682   4.7336   37.479   13.816   62.285   11.747 -24.80616 18.13478 
1 1 1   12    2   12 o  133.814   4.7006   61.584   4.0565   56.291   6.5847   64.821   5.1498  128.973   7.6023  138.654   5.5305 -9.681412 9.401139 
1 1 1   12    2   13 o  214.052   3.9297  154.379   5.6436  151.720   7.7848  157.324   8.1934  212.126   5.4646  215.978   5.6488 -3.851761 7.859495 
1 1 1   12    2   14 o  248.987   4.0375  209.308   6.7497  207.874   9.6298  210.692   9.4634  248.133   5.7788  249.841   5.6401 -1.708130 8.075031 
1 1 1   12    2   15 o  149.447   3.7898   75.353   3.8036   75.782   5.3946   74.929   5.3637  149.869   5.3598  149.025   5.3594 0.8449249 7.579618 
1 1 1   12    2   16 f  100.810   3.9798   34.399   2.6719   33.724   4.0262   34.931   3.5718   99.883   6.0022  101.737   5.2278 -1.853065 7.959621 
1 1 1   12    2   17 o  135.079   3.9044   61.658   3.5405   63.775   5.0188   59.562   4.9955  137.400   5.4390  132.759   5.6030 4.640427 7.808704 
1 1 1   12    2   18 o   32.859   7.8631   3.4716   2.0652   3.8358   2.9886   3.1387   2.8571   34.041   11.247   31.676   10.992 2.364649 15.72627 
1 1 1   12    2   19 f   44.084   7.3518   6.9152   2.1487   8.0546   3.1040   5.8667   2.9775   47.601   10.026   40.568   10.755 7.032440 14.70354 
1 1 1   12    2   20 o  156.999   3.8588   83.350   4.0681   83.795   5.7222   82.895   5.7848  157.432   5.4122  156.566   5.5017 0.8659821 7.717546 
1 1 1   12    2   21 o  185.718   3.9053  116.673   4.8695  120.444   6.9259  112.987   6.8478  188.699   5.4653  182.736   5.5800 5.963150 7.810620 
1 1 1   12    2   22 f   65.130   5.4249   14.466   2.3706   15.007   3.3293   13.910   3.3763   66.391   7.4672   63.870   7.8713 2.521130 10.84974 
1 1 1   12    2   23 o   99.523   4.3599   33.598   2.9130   34.034   4.0821   33.146   4.1581  100.196   6.0666   98.849   6.2636 1.346657 8.719865 
1 1 1   12    2   24 o  101.561   4.3121   35.022   2.9351   35.222   4.0309   34.797   4.2822  101.905   5.8899  101.217   6.2997 0.6883545 8.624286 
1 1 1   12    2   25 o   58.181   8.5880   13.317   3.3589   19.105   4.4566   5.7056   5.1105   74.560   8.9004   41.801   14.690 32.75838 17.17606 
1 1 1   12    2   26 o   99.608   6.3251   33.974   4.2027   31.161   5.5630   37.713   6.4144   94.932   8.7258  104.284   9.1589 -9.351677 12.65010 
1 1 1   12    2   27 o   56.109   5.7535   11.325   2.0360   12.742   2.6770   9.3804   3.1359   61.056   6.5287   51.163   9.4757 9.892937 11.50707 
1 1 1   12    2   28 o  103.592   6.6859   36.286   4.5453   44.025   7.4612   31.719   5.7316  111.840   9.9338   95.344   8.9513 16.49587 13.37189 
1 1 1   12    2   29 o   40.118   11.651   5.9818   3.3249   0.0000   0.0000   5.9818   3.3249  ?   ?    40.118   11.651      ?      ? 
1 1 1   12    3    0 o  251.816   7.9267  214.329   13.375   0.0000   0.0000  214.329   13.375  251.816   7.9267  251.816   7.9267 -0.000000 0.000000 
1 1 1   12    3    1 o  154.572   4.7224   82.460   4.6009   75.169   7.8355   86.297   5.6839  149.090   7.8257  160.053   5.2880 -10.96274 9.444811 
1 1 1   12    3    2 o  111.735   5.1186   42.055   3.6518   42.577   6.2323   41.782   4.5064  112.158   8.2742  111.313   6.0282 0.8451691 10.23727 
1 1 1   12    3    3 o  113.951   5.8321   43.732   4.4391   37.762   6.0688   50.601   6.5100  105.594   8.5579  122.307   7.9256 -16.71305 11.66418 
1 1 1   12    3    4 o  134.400   7.8600   61.092   7.0944   0.0000   0.0000   61.092   7.0944  ?   ?   134.400   7.8600      ?      ? 
1 1 1   12    3    5 o  185.443   5.3886  116.251   6.7099  113.573   9.4582  118.963   9.5206  183.283   7.6841  187.603   7.5567 -4.319809 10.77720 
1 1 1   12    3    6 o   84.410   4.2914   24.136   2.3975   23.370   3.6872   24.697   3.1558   83.211   6.5981   85.609   5.4890 -2.397835 8.582762 
1 1 1   12    3    7 f  155.993   3.7175   81.943   3.8918   86.359   5.5716   77.736   5.4385  160.102   5.1819  151.884   5.3318 8.218567 7.435071 
1 1 1   12    3    8 o  169.043   3.7795   96.236   4.2737   97.125   6.3446   95.497   5.7824  169.730   5.5661  168.355   5.1143 1.375351 7.558935 
1 1 1   12    3    9 o   80.433   4.3398   22.158   2.2859   23.563   2.9802   20.150   3.5628   83.624   5.3067   77.242   6.8682 6.381508 8.679511 
1 1 1   12    3   10 o  164.396   5.1855   91.453   5.7039   90.313   8.4062   92.426   7.7651  163.395   7.6607  165.398   6.9907 -2.002686 10.37099 
1 1 1   12    3   11 o   61.808   8.5658   13.520   3.4256   13.402   4.9494   13.628   4.7459   61.479   12.415   62.137   11.805 -0.6582794 17.13153 
1 1 1   12    3   12 o  260.863   5.8036  230.573   10.167  232.771   14.404  228.390   14.353  262.110   8.1829  259.617   8.2320 2.492645 11.60712 
1 1 1   12    3   13 o   88.835   6.7809   27.227   3.9631   21.117   5.6253   33.247   5.5842   78.665   10.648   99.006   8.3987 -20.34043 13.56171 
1 1 1   12    3   14 o   91.097   4.1873   27.982   2.5503   27.497   3.4347   28.579   3.8073   90.241   5.6675   91.953   6.1653 -1.711563 8.374506 
1 1 1   12    3   15 o  141.875   3.8447   67.910   3.6622   70.145   5.2075   65.724   5.1512  144.191   5.3777  139.558   5.4962 4.632477 7.689462 
1 1 1   12    3   16 o  111.148   4.0589   41.780   3.0274   43.410   4.2636   40.123   4.2993  113.353   5.6008  108.943   5.8764 4.410286 8.117895 
1 1 1   12    3   17 o  255.282   4.0724  220.345   6.9814  221.694   9.8403  218.977   9.9064  256.080   5.7219  254.483   5.7965 1.597015 8.144850 
1 1 1   12    3   18 o   91.202   4.4074   28.226   2.6931   26.677   3.8673   29.685   3.7524   88.735   6.4896   93.669   5.9652 -4.933388 8.814722 
1 1 1   12    3   19 o   57.325   5.8011   11.204   2.2327   11.040   3.1141   11.379   3.2028   56.897   8.1499   57.752   8.2578 -0.8553429 11.60220 
1 1 1   12    3   20 o  122.220   4.0883   50.526   3.3540   50.951   4.8275   50.130   4.6633  122.704   5.8583  121.737   5.7040 0.9675674 8.176509 
1 1 1   12    3   21 o  158.858   3.8935   85.400   4.1527   87.368   5.8635   83.418   5.8823  160.711   5.4327  157.005   5.5788 3.706238 7.786989 
1 1 1   12    3   22 o   75.332   5.0337   19.328   2.5410   19.857   3.5105   18.746   3.6828   76.453   6.8372   74.211   7.3894 2.241432 10.06733 
1 1 1   12    3   23 o  111.807   4.1569   42.424   3.1163   44.594   4.3717   40.181   4.4434  114.753   5.6728  108.860   6.0779 5.893456 8.313900 
1 1 1   12    3   24 o  130.952   5.7803   59.036   5.0550   62.502   6.9351   55.108   7.3837  135.239   7.6359  126.666   8.6800 8.573074 11.56066 
1 1 1   12    3   25 o  138.833   5.7724   66.289   5.3482   68.931   7.2640   63.162   7.9034  142.043   7.6149  135.622   8.6774 6.421173 11.54487 
1 1 1   12    3   26 o   74.498   5.1966   19.103   2.5697   22.711   3.6730   15.643   3.5964   81.545   6.7070   67.450   7.9395 14.09498 10.39324 
1 1 1   12    3   27 o   45.155   7.6583   7.5352   2.3009   8.4976   3.1418   6.4219   3.3791   48.461   9.9859   41.849   11.614 6.611557 15.31651 
1 1 1   12    3   28 o  170.643   5.5704  100.730   6.3802  105.177   9.1769   96.570   8.8765  174.310   7.8394  166.976   7.9158 7.333862 11.14073 
1 1 1   12    4    0 o  143.194   5.2965   69.246   5.0776   0.0000   0.0000   69.246   5.0776  143.194   5.2965  143.194   5.2965 -0.000000 0.000000 
1 1 1   12    4    1 o   73.786   5.2982   18.398   2.6228   19.521   3.7434   17.315   3.6759   76.007   7.3337   71.565   7.6485 4.441833 10.59637 
1 1 1   12    4    2 o   41.287   8.1011   6.1699   2.0030   6.5248   2.2069   4.5112   4.7709   43.264   7.8863   39.310   14.153 3.953548 16.20225 
1 1 1   12    4    3 o  180.133   4.6673  110.895   5.2501  113.408   6.3881  105.666   9.2157  183.491   5.1840  176.775   7.7627 6.715363 9.334546 
1 1 1   12    4    4 o  299.929   5.2396  305.787   9.8753  309.172   12.046  298.849   17.244  302.820   5.9235  297.039   8.6445 5.780548 10.47922 
1 1 1   12    4    5 o  108.800   4.7618   38.364   3.1477   36.373   3.6856   43.730   6.0510  103.905   5.2817  113.695   7.9249 -9.789467 9.523678 
1 1 1   12    4    6 o  116.515   4.7661   43.831   3.4872   40.520   4.1722   51.505   6.3521  109.631   5.6668  123.399   7.6650 -13.76767 9.532285 
1 1 1   12    4    7 o  146.240   3.7017   72.070   3.6272   65.765   5.0743   78.657   5.1869  139.682   5.4094  152.797   5.0547 -13.11568 7.403489 
1 1 1   12    4    8 o  147.932   3.7367   73.777   3.7102   76.201   5.2274   71.317   5.2667  150.392   5.1757  145.472   5.3910 4.919800 7.473343 
1 1 1   12    4    9 o  184.116   3.7091  114.215   4.5860  112.631   6.4757  115.809   6.4955  182.832   5.2740  185.400   5.2169 -2.567947 7.418279 
1 1 1   12    4   10 o  269.699   4.2095  245.374   7.6235  240.718   10.709  250.158   10.855  267.102   5.9701  272.296   5.9361 -5.194336 8.418932 
1 1 1   12    4   11 o  220.106   4.7207  161.548   6.5628  157.593   7.9744  169.848   11.553  216.199   5.4923  224.014   7.6794 -7.815353 9.441302 
1 1 1   12    4   12 f  244.952   5.6854  203.267   9.3518  203.116   13.309  203.414   13.143  244.848   8.0940  245.057   7.9862 -0.2082825 11.37071 
1 1 1   12    4   13 o   84.452   7.0336   24.167   3.9518   29.173   5.8274   19.904   5.3770   92.571   9.3736   76.332   10.489 16.23934 14.06722 
1 1 1   12    4   14 o   87.042   6.6213   25.997   3.8437   23.503   5.5777   28.252   5.3042   82.948   10.013   91.137   8.6664 -8.188820 13.24253 
1 1 1   12    4   15 o  177.527   3.6922  106.125   4.3978  101.268   6.0666  111.505   6.3844  173.255   5.2140  181.799   5.2292 -8.543961 7.384484 
1 1 1   12    4   16 o   42.922   6.1996   6.4790   1.7622   3.9887   2.4450   9.1711   2.5422   33.862   10.036   51.983   7.2820 -18.12175 12.39921 
1 1 1   12    4   17 o   67.852   5.0621   15.628   2.3063   15.664   3.2926   15.594   3.2314   67.922   7.2184   67.782   7.0988 0.1401138 10.12415 
1 1 1   12    4   18 o  135.673   3.9715   62.223   3.6079   56.068   5.0430   68.677   5.1639  128.764   5.8318  142.582   5.3928 -13.81767 7.943079 
1 1 1   12    4   19 o  119.427   4.0352   48.284   3.2361   48.639   4.5544   47.921   4.5990  119.879   5.6570  118.974   5.7559 0.9049530 8.070479 
1 1 1   12    4   20 f   26.035   7.4880   0.9868   2.0543   1.0625   2.8770   0.9080   2.9342   26.112   10.569   25.958   10.610 0.1537914 14.97598 
1 1 1   12    4   21 o  137.219   3.8384   63.552   3.5330   59.694   4.8757   67.818   5.1267  132.837   5.4654  141.602   5.3911 -8.765015 7.676875 
1 1 1   12    4   22 o  127.154   4.0082   54.759   3.4169   58.814   4.8597   50.794   4.8053  131.845   5.4885  122.464   5.8428 9.380531 8.016366 
1 1 1   12    4   23 o   37.838   9.3596   4.6007   2.9189   5.0686   3.7733   3.9033   4.6061   38.581   12.632   37.095   13.814 1.486412 18.71915 
1 1 1   12    4   24 o   77.664   6.8088   20.353   3.5030   17.942   4.5221   23.972   5.5393   72.113   9.3376   83.214   9.9120 -11.10149 13.61759 
1 1 1   12    4   25 o   29.995   8.4267   1.8972   2.2852   1.9089   2.6433   1.8626   4.5472   27.365   10.405   32.626   13.258 -5.260803 16.85345 
1 1 1   12    4   26 o   37.172   7.4414   4.7929   1.9284   3.8776   2.5004   6.1364   3.0295   33.239   10.214   41.105   10.825 -7.866291 14.88289 
1 1 1   12    4   27 o   85.563   4.8840   24.926   2.7908   21.561   3.7870   28.926   4.1289   79.233   7.1170   91.893   6.6905 -12.65968 9.767987 
1 1 1   12    4   28 o   54.755   6.8011   10.879   2.4045   12.844   3.3384   8.7605   3.4662   60.785   8.1781   48.725   10.869 12.05990 13.60218 
1 1 1   12    5    0 f   34.768   14.308   5.7328   3.3061   0.0000   0.0000   5.7328   3.3061   34.768   14.308   34.768   14.308 -0.000000 0.000000 
1 1 1   12    5    1 f  138.245   3.9234   64.395   3.6401   61.206   5.1075   67.686   5.1891  134.759   5.6436  141.732   5.4517 -6.972473 7.846774 
1 1 1   12    5    2 o   37.378   7.9241   3.8966   2.2689   1.4298   2.8658   8.0401   3.7142   27.135   10.692   47.621   11.698 -20.48582 15.84820 
1 1 1   12    5    3 o  224.582   4.7790  171.233   6.7527  173.044   8.2448  167.542   11.769  226.614   5.4175  222.550   7.8744 4.063873 9.558028 
1 1 1   12    5    4 o   91.161   4.3853   29.102   2.5501   32.190   3.2513   24.165   4.1107   97.762   4.9522   84.561   7.2386 13.20164 8.770514 
1 1 1   12    5    5 o   84.893   5.7791   23.477   2.9981   22.259   3.5250   26.663   5.7003   81.200   6.4641   88.586   9.5816 -7.386383 11.55817 
1 1 1   12    5    6 o  110.233   4.5244   40.854   3.3132   39.930   4.3537   42.124   5.1070  108.798   5.9586  111.668   6.8099 -2.870758 9.048776 
1 1 1   12    5    7 o  195.639   3.7329  128.966   4.9043  129.659   6.9281  128.270   6.9435  196.168   5.2589  195.109   5.2992 1.059143 7.465725 
1 1 1   12    5    8 o   34.068   7.5634   3.6780   2.0309   1.8163   2.8192   5.6861   2.9280   27.971   10.720   40.164   10.673 -12.19319 15.12690 
1 1 1   12    5    9 o  135.778   3.6814   62.219   3.3472   60.829   4.8924   63.442   4.5893  134.329   5.4232  137.226   4.9799 -2.896042 7.362811 
1 1 1   12    5   10 o  243.755   3.9360  200.259   6.4401  191.736   9.0108  209.158   9.2077  238.445   5.6271  249.066   5.5048 -10.62033 7.871928 
1 1 1   12    5   11 o  314.606   4.3566  334.003   9.2036  327.233   12.929  340.957   13.104  311.369   6.1830  317.842   6.1392 -6.473724 8.713169 
1 1 1   12    5   12 o  189.877   3.7615  121.485   4.7947  118.345   6.6740  124.834   6.8929  187.346   5.3046  192.408   5.3344 -5.063034 7.522900 
1 1 1   12    5   13 o   45.276   10.772   6.7459   3.8649   7.5048   5.7242   6.1100   5.2395   47.127   15.565   43.425   14.896 3.702019 21.54418 
1 1 1   12    5   14 o   76.077   7.8294   19.604   3.9775   17.587   5.3019   22.200   6.0154   71.659   11.017   80.495   11.128 -8.836197 15.65887 
1 1 1   12    5   15 o   48.650   8.6247   8.6030   2.6549   7.7654   4.8959   8.9519   3.1599   46.935   14.268   50.364   9.6942 -3.428291 17.24937 
1 1 1   12    5   16 o   76.619   4.7202   19.936   2.4060   23.519   3.4558   16.566   3.3516   83.364   6.1728   69.873   7.1426 13.49081 9.440307 
1 1 1   12    5   17 o   83.962   4.5935   23.888   2.5827   26.336   3.6975   21.556   3.6090   88.191   6.2430   79.733   6.7399 8.458649 9.187015 
1 1 1   12    5   18 o  120.485   4.0072   49.061   3.2404   46.691   4.5265   51.553   4.6409  117.491   5.7367  123.479   5.5965 -5.987572 8.014444 
1 1 1   12    5   19 o  111.263   4.1202   41.861   3.0772   43.367   4.4304   40.458   4.2774  113.194   5.8280  109.333   5.8256 3.861221 8.240334 
1 1 1   12    5   20 o   98.366   4.3069   32.875   2.8354   35.704   3.9900   29.988   4.0302  102.697   5.7852   94.035   6.3818 8.661369 8.613703 
1 1 1   12    5   21 o  116.211   4.0639   45.722   3.1714   45.753   4.5133   45.691   4.4572  116.245   5.7814  116.177   5.7128 0.6786346E-01 8.127742 
1 1 1   12    5   22 o  177.465   5.4999  107.662   6.5382  113.946   9.1298  101.047   9.3677  182.912   7.4324  172.018   8.1090 10.89423 10.99982 
1 1 1   12    5   23 o   37.672   9.1758   4.1600   2.7881   2.6715   3.5242   6.6501   4.5582   31.833   12.036   43.511   13.853 -11.67732 18.35151 
1 1 1   12    5   24 f  159.346   5.4762   86.205   5.8369   79.840   7.8399   94.120   8.7431  152.834   7.6383  165.858   7.8494 -13.02354 10.95246 
1 1 1   12    5   25 o   68.584   5.4635   16.154   2.5135   15.140   3.5221   17.206   3.5882   66.355   7.9037   70.813   7.5453 -4.457413 10.92704 
1 1 1   12    5   26 o   92.447   4.5453   29.159   2.8195   30.862   4.0300   27.526   3.9461   95.117   6.3088   89.777   6.5451 5.340347 9.090625 
1 1 1   12    5   27 o  132.214   4.1021   58.756   3.6113   49.621   4.8116   70.540   5.4648  120.567   5.9425  143.861   5.6564 -23.29428 8.204153 
1 1 1   12    5   28 f   73.680   5.4942   18.986   2.6960   20.808   3.7185   16.967   3.9146   77.625   7.1330   69.736   8.3586 7.888634 10.98842 
1 1 1   12    6    0 o   17.851   11.401   0.2252   3.0448   0.0000   0.0000   0.2252   3.0448   17.851   11.401   17.851   11.401 -0.000000 0.000000 
1 1 1   12    6    1 o  251.382   4.0881  213.500   6.8841  206.182   9.9927  220.110   9.4973  247.230   6.0185  255.534   5.5343 -8.304245 8.176233 
1 1 1   12    6    2 o   75.150   5.5562   19.450   2.7482   21.380   3.6653   16.971   4.1533   79.555   6.8604   70.745   8.7418 8.809441 11.11232 
1 1 1   12    6    3 o  114.636   4.9957   44.619   3.5163   44.925   4.2042   43.905   6.4150  115.447   5.4225  113.826   8.3920 1.621552 9.991479 
1 1 1   12    6    4 o  108.686   4.8384   39.665   2.9875   39.455   3.4089   40.360   6.2035  108.244   4.6894  109.128   8.4647 -0.8837051 9.676836 
1 1 1   12    6    5 o  112.814   5.0064   43.460   3.2785   43.924   3.7939   42.093   6.5147  114.196   4.9470  111.432   8.7055 2.763573 10.01289 
1 1 1   12    6    6 o   48.413   7.8645   7.7771   2.1409   7.5424   2.3967   8.7036   4.7620   47.229   7.5564   49.597   13.795 -2.367702 15.72894 
1 1 1   12    6    7 o   50.981   6.0269   8.9605   1.9907   9.0612   2.6289   8.8250   3.0480   51.762   7.5626   50.200   9.3863 1.562099 12.05388 
1 1 1   12    6    8 o  264.861   4.0805  236.693   7.2559  242.362   10.231  230.955   10.292  268.071   5.6827  261.651   5.8574 6.420441 8.161025 
1 1 1   12    6    9 o  147.288   3.7852   73.207   3.7395   75.225   5.2081   71.059   5.3726  149.402   5.1907  145.173   5.5107 4.230042 7.570395 
1 1 1   12    6   10 o  212.118   3.7892  151.656   5.3958  145.955   7.5846  157.497   7.6778  208.072   5.4278  216.165   5.2888 -8.092560 7.578448 
1 1 1   12    6   11 o   37.478   8.4420   4.5717   2.2665   4.2978   2.7317   5.1770   4.0605   35.324   10.639   39.633   13.110 -4.308968 16.88406 
1 1 1   12    6   12 o   81.977   4.4516   22.093   2.4040   19.711   3.0586   25.943   3.8884   76.385   5.9624   87.569   6.6120 -11.18461 8.903292 
1 1 1   12    6   13 f  135.062   4.0449   61.518   3.6649   60.242   5.0474   62.940   5.3301  133.594   5.6259  136.529   5.8133 -2.934509 8.089790 
1 1 1   12    6   14 o   96.094   5.6077   27.344   3.1990   23.427   3.6443   40.495   6.6780   83.202   6.5221  108.985   9.1241 -25.78226 11.21547 
1 1 1   12    6   15 o   75.109   7.4462   19.398   3.7473   18.865   5.4393   19.879   5.1700   74.060   10.936   76.157   10.109 -2.096413 14.89241 
1 1 1   12    6   16 o   53.686   13.547   10.439   4.8843   10.439   4.8843   0.0000   0.0000   53.686   13.547  ?   ?       ?      ? 
1 1 1   12    6   17 o  143.603   3.7615   69.686   3.6234   68.938   5.2366   70.373   5.0187  142.841   5.4589  144.365   5.1765 -1.524231 7.523071 
1 1 1   12    6   18 o  133.469   3.9348   60.304   3.5129   67.493   5.0308   53.463   4.9074  141.282   5.3022  125.655   5.8154 15.62732 7.869696 
1 1 1   12    6   19 o   48.501   6.8125   8.3189   2.1661   9.5505   2.9908   6.9600   3.1415   52.905   8.4178   44.097   10.714 8.808010 13.62505 
1 1 1   12    6   20 o  134.613   3.9289   61.312   3.5517   60.574   4.9959   62.065   5.0501  133.794   5.5602  135.432   5.5525 -1.637878 7.857813 
1 1 1   12    6   21 o   86.211   5.5988   25.607   3.0517   24.563   5.2335   26.144   3.7565   84.631   9.2081   87.791   6.3714 -3.160713 11.19754 
1 1 1   12    6   22 o  107.923   5.6883   39.967   4.0912   41.515   5.5248   38.087   6.0880  110.377   7.4532  105.469   8.5952 4.908203 11.37659 
1 1 1   12    6   23 o   44.625   8.0641   7.6471   3.0169   12.175   3.7213  -1.0359   5.1532   59.425   9.3247   29.826   13.159 29.59928 16.12816 
1 1 1   12    6   24 o   27.160   7.5510   1.5074   2.0405   2.2335   2.8331   0.7248   2.9413   28.855   10.817   25.466   10.539 3.388941 15.10203 
1 1 1   12    6   25 o   79.527   5.0071   21.657   2.6674   23.635   3.8008   19.737   3.7443   83.166   6.8051   75.888   7.3468 7.277435 10.01428 
1 1 1   12    6   26 o   48.432   6.4836   9.1649   1.9545   5.2865   3.0926   11.744   2.5221   38.239   11.274   58.625   6.4060 -20.38606 12.96728 
1 1 1   12    6   27 f   63.158   5.7768   13.869   2.4174   11.139   3.3578   16.807   3.4832   56.513   8.8473   69.803   7.4303 -13.29043 11.55351 
1 1 1   12    6   28 o   85.320   4.5936   24.669   2.5894   23.097   3.3315   27.069   4.1152   82.073   6.0444   88.567   6.9187 -6.493538 9.187111 
1 1 1   12    7    0 o  125.423   5.8429   53.279   4.8972   0.0000   0.0000   53.279   4.8972  125.423   5.8429  125.423   5.8429 -0.000000 0.000000 
1 1 1   12    7    1 o  217.860   3.8420  159.814   5.6182  166.951   8.0793  153.132   7.8178  222.569   5.4052  213.151   5.4614 9.418518 7.683953 
1 1 1   12    7    2 o   71.109   7.3660   19.009   2.9886   21.279   3.6051   14.020   5.3439   79.381   6.7625   62.838   13.088 16.54240 14.73208 
1 1 1   12    7    3 o  423.631   7.2682  610.311   20.674  605.415   28.909  615.435   29.577  421.933   10.202  425.329   10.355 -3.396637 14.53634 
1 1 1   12    7    4 f  156.962   4.4056   82.930   3.9355   82.761   4.4973   83.482   8.1316  156.819   4.2704  157.105   7.7071 -0.2866669 8.811134 
1 1 1   12    7    5 o  200.727   5.3582  140.135   5.4267  142.231   5.9824  130.400   12.894  205.567   4.3334  195.886   9.8013 9.681641 10.71647 
1 1 1   12    7    6 o   72.725   6.3736   18.050   2.7746   18.170   3.2627   17.734   5.2738   73.347   6.6238   72.104   10.891 1.242294 12.74720 
1 1 1   12    7    7 o  138.135   4.6639   63.332   3.8486   62.038   4.4886   66.924   7.4781  135.699   4.9255  140.571   7.9214 -4.872910 9.327806 
1 1 1   12    7    8 o  187.990   3.6925  119.104   4.6600  123.337   6.6185  114.943   6.5624  191.311   5.1514  184.668   5.2915 6.642502 7.384910 
1 1 1   12    7    9 o  144.245   3.8261   70.109   3.7005   75.684   5.3024   64.816   5.1667  149.847   5.2691  138.643   5.5491 11.20384 7.652142 
1 1 1   12    7   10 o   47.644   6.2473   7.7673   1.9177   7.4583   2.4622   8.2437   3.0575   46.917   7.8146   48.370   9.7491 -1.453117 12.49453 
1 1 1   12    7   11 f  162.118   3.8394   88.659   4.1748   87.896   5.7496   89.510   6.0717  161.399   5.3045  162.837   5.5522 -1.437576 7.678803 
1 1 1   12    7   12 f  173.780   3.8448  101.874   4.4851  106.245   6.3970   97.649   6.2900  177.456   5.3678  170.105   5.5061 7.351379 7.689595 
1 1 1   12    7   13 o  123.214   3.8830   50.461   3.1796   46.064   4.1480   56.726   4.9511  116.831   5.2868  129.597   5.6887 -12.76618 7.766041 
1 1 1   12    7   14 o   85.067   4.6397   24.370   2.5656   23.962   3.2317   25.066   4.2190   84.198   5.7153   85.936   7.3104 -1.738701 9.279407 
1 1 1   12    7   15 o  110.408   4.7815   39.391   3.2056   37.006   3.7466   45.907   6.1933  104.665   5.3302  116.150   7.9397 -11.48569 9.562960 
1 1 1   12    7   16 o  151.742   5.6316   78.340   5.7387   78.947   8.1623   77.747   8.0699  152.319   7.9793  151.165   7.9492 1.154495 11.26317 
1 1 1   12    7   17 o   79.971   7.1911   21.667   3.7958   28.046   5.7296   16.678   5.0673   90.436   9.4338   69.506   10.856 20.93067 14.38210 
1 1 1   12    7   18 o  154.624   3.8528   80.828   4.0006   81.290   5.6362   80.359   5.6793  155.076   5.4119  154.171   5.4853 0.9047241 7.705674 
1 1 1   12    7   19 o  167.704   3.8062   95.110   4.2866   94.313   6.0294   95.925   6.0954  166.995   5.3762  168.413   5.3893 -1.418045 7.612383 
1 1 1   12    7   20 o   82.990   4.4422   24.055   2.4009   28.344   3.2405   18.835   3.5747   91.558   5.2702   74.422   7.1524 17.13579 8.884342 
1 1 1   12    7   21 o   93.908   5.9500   30.368   3.7193   32.258   5.0438   28.116   5.5062   97.266   7.7216   90.550   9.0546 6.716225 11.89992 
1 1 1   12    7   22 o  180.002   5.5390  109.276   6.6505   98.619   8.8064  123.421   10.146  169.963   7.7153  190.041   7.9495 -20.07837 11.07794 
1 1 1   12    7   23 o  117.439   3.8591   46.386   3.0265   49.978   4.5833   43.609   4.0302  121.407   5.6214  113.471   5.2887 7.935181 7.718174 
1 1 1   12    7   24 o   99.645   4.1746   33.810   2.7892   33.095   4.0331   34.465   3.8615   98.593   6.0912  100.697   5.7101 -2.103653 8.349180 
1 1 1   12    7   25 o   36.265   7.8022   4.6613   2.0724   4.2676   2.8877   5.0794   2.9760   34.916   11.017   37.613   11.051 -2.696503 15.60446 
1 1 1   12    7   26 o   25.885   7.0968   1.6150   1.7334   1.6965   2.2173   1.4869   2.7797   25.284   9.5501   26.486   10.500 -1.202299 14.19352 
1 1 1   12    7   27 o   22.938   7.0627  -0.2767   2.0365  -0.6198   2.7895   0.1147   2.9799   21.867   9.6632   24.009   10.303 -2.141417 14.12546 
1 1 1   12    8    0 o  230.906   5.5148  179.686   8.5408   0.0000   0.0000  179.686   8.5408  230.906   5.5148  230.906   5.5148 -0.000000 0.000000 
1 1 1   12    8    1 o  264.540   4.1443  236.256   7.3499  240.476   10.156  231.615   10.651  267.061   5.6626  262.018   6.0527 5.043243 8.288527 
1 1 1   12    8    2 o   43.791   8.5588   6.9527   2.4419   7.4712   2.8374   5.4721   4.7948   46.077   9.4855   41.505   14.249 4.572315 17.11755 
1 1 1   12    8    3 o  147.167   4.7345   74.108   4.2905   75.601   5.1589   70.758   7.7271  149.785   5.1286  144.550   7.9598 5.234528 9.468972 
1 1 1   12    8    4 f   97.468   5.2941   34.152   2.8206   35.798   3.2165   28.672   5.8681  103.100   4.6455   91.837   9.5146 11.26257 10.58812 
1 1 1   12    8    5 o  166.418   4.4648   95.304   4.2297   96.972   4.8588   90.085   8.5949  169.728   4.2627  163.108   7.8465 6.619949 8.929614 
1 1 1   12    8    6 f  189.437   4.6598  120.187   5.4973  118.514   6.6115  123.933   9.8951  187.521   5.2500  191.352   7.7000 -3.831833 9.319510 
1 1 1   12    8    7 o   63.358   4.8134   13.649   1.9847   13.924   2.5277   13.207   3.2047   64.246   5.8585   62.469   7.6388 1.777054 9.626745 
1 1 1   12    8    8 f  152.892   3.7061   78.861   3.8022   76.615   5.4358   81.012   5.3203  150.744   5.3694  155.040   5.1097 -4.295883 7.412156 
1 1 1   12    8    9 o  174.904   3.7716  103.194   4.4298  102.434   6.2895  103.941   6.2400  174.260   5.3744  175.549   5.2929 -1.289047 7.543148 
1 1 1   12    8   10 o  109.793   4.3049   40.726   3.1730   42.319   4.5308   39.191   4.4450  111.907   6.0287  107.678   6.1468 4.228561 8.609756 
1 1 1   12    8   11 f  145.299   3.7103   71.291   3.6153   69.403   5.2112   73.043   5.0197  143.422   5.4104  147.177   5.0786 -3.754364 7.420589 
1 1 1   12    8   12 o  133.027   4.1341   59.657   3.6858   54.541   5.0913   65.289   5.3427  127.032   5.9680  139.023   5.7224 -11.99050 8.268179 
1 1 1   12    8   13 o  120.410   4.1927   49.041   3.3889   50.832   4.8001   47.261   4.7851  122.616   5.8293  118.204   6.0279 4.412514 8.385480 
1 1 1   12    8   14 o   58.627   6.1273   11.681   2.4073   11.077   3.2762   12.390   3.5490   56.997   8.5591   60.257   8.7701 -3.259972 12.25457 
1 1 1   12    8   15 o  120.145   3.9142   48.768   3.1565   48.308   4.3817   49.264   4.5509  119.568   5.4568  120.723   5.6132 -1.154785 7.828493 
1 1 1   12    8   16 o   31.429   7.8731   0.2528   2.0966  -1.8836   2.4023   7.0800   4.2945   18.203   8.4048   44.654   13.315 -26.45111 15.74611 
1 1 1   12    8   17 o  200.626   5.4728  136.514   7.3575  129.045   10.006  145.303   10.855  194.707   7.6525  206.544   7.8260 -11.83780 10.94566 
1 1 1   12    8   18 o   93.418   6.6166   29.886   4.1403   30.448   6.1018   29.406   5.6362   94.170   9.6484   92.665   9.0569 1.504990 13.23328 
1 1 1   12    8   19 o   49.381   6.0135   8.1250   1.9145   6.9633   2.4154   10.088   3.1399   44.451   8.3990   54.312   8.6086 -9.860657 12.02709 
1 1 1   12    8   20 o  272.826   5.8322  254.055   10.681  245.983   14.864  262.676   15.361  268.349   8.2476  277.304   8.2482 -8.955505 11.66430 
1 1 1   12    8   21 o  182.956   5.3589  114.646   6.5482  126.962   9.1970  101.985   9.3255  193.140   7.0906  172.773   8.0372 20.36697 10.71788 
1 1 1   12    8   22 o  104.927   4.3304   37.380   3.0503   35.990   4.2573   38.845   4.3726  102.918   6.1595  106.937   6.0886 -4.018188 8.660880 
1 1 1   12    8   23 o   78.304   4.8358   20.887   2.5414   20.821   3.5300   20.957   3.6618   78.195   6.7220   78.412   6.9538 -0.2164688 9.671616 
1 1 1   12    8   24 o   84.782   4.6656   24.553   2.6542   25.569   3.7395   23.521   3.7678   86.586   6.4309   82.978   6.7613 3.607559 9.331164 
1 1 1   12    8   25 o   71.502   5.3165   17.508   2.5458   16.581   3.4464   18.621   3.7768   69.457   7.3884   73.546   7.6467 -4.088943 10.63301 
1 1 1   12    8   26 o  200.390   3.9189  136.844   5.2732  138.810   7.5318  134.954   7.3853  201.793   5.5578  198.987   5.5265 2.806152 7.837787 
1 1 1   12    8   27 o  125.527   4.1887   53.886   3.5241   52.529   4.8108   55.458   5.1770  123.883   5.7825  127.171   6.0617 -3.287987 8.377470 
1 1 1   12    9    0 o   55.914   10.952   11.696   3.6615   0.0000   0.0000   11.696   3.6615   55.914   10.952   55.914   10.952 -0.000000 0.000000 
1 1 1   12    9    1 o  138.181   3.7922   64.360   3.5188   65.537   4.9976   63.202   4.9552  139.437   5.3370  136.926   5.3887 2.510895 7.584305 
1 1 1   12    9    2 o  178.877   4.6233  108.291   5.1356  108.672   6.1885  107.449   9.2041  179.580   5.1314  178.174   7.6921 1.406082 9.246554 
1 1 1   12    9    3 o  171.791   4.6893  101.775   4.9545  105.134   5.9729   94.367   8.8709  176.644   5.0349  166.938   7.9126 9.705856 9.378668 
1 1 1   12    9    4 o  196.313   4.4577  129.423   4.9483  128.845   5.6356  131.370   10.339  195.642   4.2893  196.984   7.8158 -1.341476 8.915444 
1 1 1   12    9    5 o   72.672   5.9888   17.216   2.4927   16.615   2.8357   19.257   5.2284   70.169   6.0176   75.175   10.356 -5.005806 11.97766 
1 1 1   12    9    6 o   48.595   8.9768   7.0782   2.2935   6.4931   2.4833   10.472   5.9816   42.956   8.9009   54.234   15.592 -11.27819 17.95369 
1 1 1   12    9    7 o  100.302   5.9655   35.416   3.2027   36.304   3.6028   32.069   6.9932  103.760   5.1703   96.845   10.752 6.915001 11.93096 
1 1 1   12    9    8 f  207.557   4.9583  145.021   6.3858  143.625   7.6662  148.186   11.541  206.267   5.5342  208.847   8.2286 -2.579651 9.916562 
1 1 1   12    9    9 f  150.429   3.8172   76.297   3.8547   78.435   5.5500   74.305   5.3577  152.460   5.4206  148.398   5.3760 4.061737 7.634421 
1 1 1   12    9   10 o   58.910   5.9734   11.916   2.3371   10.617   3.4410   13.029   3.1843   55.835   9.1767   61.985   7.6496 -6.150803 11.94686 
1 1 1   12    9   11 o  150.599   3.8681   76.820   3.9004   82.128   5.4537   71.262   5.5805  155.981   5.2062  145.218   5.7221 10.76320 7.736145 
1 1 1   12    9   12 o   75.033   5.2771   19.100   2.6535   18.838   3.6261   19.402   3.8935   74.504   7.2471   75.562   7.6727 -1.058212 10.55414 
1 1 1   12    9   13 f   57.865   6.2411   11.353   2.4110   10.753   3.2085   12.130   3.6543   56.157   8.5075   59.574   9.1339 -3.416706 12.48223 
1 1 1   12    9   14 o   67.033   5.3379   14.836   2.3546   13.244   2.9888   17.441   3.8230   62.469   7.1241   71.596   7.9511 -9.126255 10.67577 
1 1 1   12    9   15 o   35.725   7.3313   3.3491   1.8043   1.7532   2.1152   7.6125   3.4572   25.394   9.3803   46.055   11.270 -20.66105 14.66265 
1 1 1   12    9   16 o  156.608   3.7445   82.905   3.9377   84.522   5.5728   81.293   5.5647  158.142   5.2472  155.074   5.3433 3.068207 7.488952 
1 1 1   12    9   17 o  117.666   4.9974   46.654   3.5939   46.108   4.2642   47.995   6.6774  116.769   5.4377  118.563   8.3862 -1.794350 9.994804 
1 1 1   12    9   18 o  156.988   5.8203   85.216   5.9855   78.839   9.3625   89.623   7.7840  151.635   9.1940  162.341   7.1397 -10.70697 11.64064 
1 1 1   12    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9   20 o  139.994   5.1972   66.777   4.8761   67.112   6.6951   66.399   7.1158  140.435   7.0989  139.553   7.5927 0.8817291 10.39435 
1 1 1   12    9   21 o  110.480   4.1559   41.516   3.0755   44.032   4.2966   38.873   4.4043  113.970   5.6135  106.989   6.1298 6.981026 8.311804 
1 1 1   12    9   22 f  131.235   3.8167   58.181   3.3497   56.776   4.5113   59.907   5.0008  129.517   5.1866  132.953   5.6007 -3.436554 7.633413 
1 1 1   12    9   23 o  145.384   3.8512   71.537   3.7515   65.299   5.1483   78.600   5.4780  138.625   5.5300  152.143   5.3614 -13.51868 7.702330 
1 1 1   12    9   24 o   81.172   4.9452   22.467   2.6659   18.212   3.6440   27.368   3.9103   72.830   7.4503   89.514   6.5048 -16.68388 9.890364 
1 1 1   12    9   25 o  110.043   3.9539   40.687   2.8959   45.554   4.4752   37.180   3.7985  115.576   5.7656  104.510   5.4120 11.06627 7.907733 
1 1 1   12    9   26 f  141.568   4.0504   68.492   3.8493   69.326   5.5366   67.712   5.3553  142.374   5.7905  140.762   5.6651 1.611862 8.100799 
1 1 1   12   10    0 f   69.837   8.0003   17.082   3.6247   0.0000   0.0000   17.082   3.6247   69.837   8.0003   69.837   8.0003 -0.000000 0.000000 
1 1 1   12   10    1 o  108.795   3.9989   40.017   2.9085   44.664   4.1320   35.454   4.0947  115.095   5.3457  102.495   5.9487 12.60013 7.997775 
1 1 1   12   10    2 o   94.026   5.6170   31.826   3.0993   34.195   3.6748   25.987   5.7682  100.697   5.4341   87.356   9.8323 13.34071 11.23401 
1 1 1   12   10    3 o  149.442   4.9674   75.405   4.4803   75.218   5.2818   75.885   8.4597  149.355   5.2659  149.529   8.4244 -0.1739807 9.934786 
1 1 1   12   10    4 o  135.605   4.8151   60.886   3.4679   60.066   3.8518   64.395   7.9688  133.548   4.2947  137.662   8.6196 -4.113556 9.630247 
1 1 1   12   10    5 o  277.216   4.8570  251.776   7.8760  243.553   9.0556  277.317   15.959  268.740   5.0175  285.693   8.3179 -16.95374 9.714070 
1 1 1   12   10    6 o  175.421   4.7441  106.395   4.6775  108.355   5.3462   99.996   9.6590  179.327   4.4392  171.514   8.3857 7.812241 9.488230 
1 1 1   12   10    7 o   93.062   5.9638   27.233   3.2543   25.168   3.7156   34.033   6.7436   86.282   6.4124   99.842   10.057 -13.55994 11.92763 
1 1 1   12   10    8 o  127.342   5.3237   55.360   4.0983   55.885   4.8521   54.054   7.6558  128.668   5.6152  126.016   9.0463 2.652420 10.64739 
1 1 1   12   10    9 o   38.294   7.6792   5.1153   2.0507   5.6010   3.1328   4.7511   2.7127   39.820   11.229   36.769   10.478 3.051010 15.35830 
1 1 1   12   10   10 o   91.207   4.3814   28.139   2.6800   28.340   3.9007   27.960   3.6883   91.497   6.3481   90.916   6.0407 0.5808105 8.762897 
1 1 1   12   10   11 o  107.004   4.1624   38.727   2.9907   38.524   4.2563   38.924   4.2033  106.721   5.9387  107.287   5.8338 -0.5658188 8.324702 
1 1 1   12   10   12 o  103.088   4.3082   35.563   2.9609   30.236   3.9754   42.201   4.4371   94.491   6.2646  111.684   5.9159 -17.19296 8.616443 
1 1 1   12   10   13 o  168.363   3.8669   95.611   4.3679   90.141   6.0469  101.579   6.3161  163.328   5.5129  173.398   5.4239 -10.07054 7.733723 
1 1 1   12   10   14 o  139.362   5.1384   64.366   4.4304   70.385   8.1733   61.861   5.2722  143.542   8.4787  135.182   5.8073 8.359589 10.27683 
1 1 1   12   10   15 o   39.912   7.1971   5.9152   2.0197   7.8247   2.6603   3.3169   3.1033   47.145   8.7237   32.679   11.449 14.46512 14.39410 
1 1 1   12   10   16 o  110.065   3.9349   40.935   2.8994   36.639   4.0259   45.566   4.1793  104.042   5.7618  116.088   5.3607 -12.04636 7.869880 
1 1 1   12   10   17 o  102.363   4.1157   35.454   2.8263   37.816   4.0556   33.223   3.9409  105.692   5.7137   99.035   5.9253 6.656952 8.231400 
1 1 1   12   10   18 o   39.683   12.477   5.4702   3.7069   5.4702   3.7069   0.0000   0.0000   39.683   12.477  ?   ?       ?      ? 
1 1 1   12   10   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10   20 o  124.066   5.7092   53.038   4.7182   59.469   6.5881   46.266   6.7604  132.019   7.4308  116.113   8.6696 15.90559 11.41833 
1 1 1   12   10   21 o  103.956   4.3456   36.959   3.0116   40.017   4.1406   33.525   4.3884  108.640   5.6753   99.273   6.5823 9.367195 8.691131 
1 1 1   12   10   22 o  105.061   4.2418   37.573   2.9877   37.606   4.1084   37.537   4.3527  105.151   5.8179  104.970   6.1745 0.1814117 8.483642 
1 1 1   12   10   23 o   60.684   5.8347   12.729   2.3461   12.948   3.0938   12.433   3.5988   61.434   7.4989   59.934   8.9410 1.499256 11.66941 
1 1 1   12   10   24 o  104.934   3.8267   37.827   2.6697   41.901   3.6735   33.267   3.8866  111.098   4.9236   98.770   5.8594 12.32793 7.653364 
1 1 1   12   10   25 o  114.960   4.1960   45.185   3.2378   44.979   4.5019   45.405   4.6600  114.720   5.8434  115.200   6.0234 -0.4798126 8.392089 
1 1 1   12   11    0 o   11.845   8.2101  -1.9065   2.2602   0.0000   0.0000  -1.9065   2.2602   11.845   8.2101   11.845   8.2101 -0.000000 0.000000 
1 1 1   12   11    1 o  167.556   3.7716   94.528   4.2385   98.836   6.1896   90.723   5.8162  171.135   5.3856  163.977   5.2816 7.158295 7.543181 
1 1 1   12   11    2 o  202.598   4.9103  139.821   6.1250  141.156   7.3439  136.772   11.101  204.532   5.3466  200.663   8.2377 3.869049 9.820672 
1 1 1   12   11    3 o  150.889   5.0268   76.805   4.5973   76.426   5.4318   77.762   8.6318  150.504   5.3741  151.273   8.4967 -0.7689056 10.05357 
1 1 1   12   11    4 f   95.722   5.4483   26.536   2.8710   23.662   3.1729   39.518   6.7433   83.727   5.6428  107.718   9.3217 -23.99062 10.89659 
1 1 1   12   11    5 o   42.186   8.5747   6.8099   2.3533   7.6638   2.6006   2.9497   5.5292   46.773   8.5960   37.599   14.839 9.173946 17.14935 
1 1 1   12   11    6 o   65.421   7.4138   14.267   2.2455   14.000   2.4267   15.852   5.9223   64.388   5.6120   66.454   13.725 -2.065887 14.82763 
1 1 1   12   11    7 o  113.929   5.1589   42.116   3.2240   40.778   3.6060   47.444   7.1972  109.943   4.8838  117.915   9.0888 -7.971176 10.31784 
1 1 1   12   11    8 o  156.922   4.9621   79.702   4.7157   75.098   5.5047   92.400   9.1414  149.093   5.4977  164.750   8.2622 -15.65674 9.924144 
1 1 1   12   11    9 o  144.634   4.4476   70.626   4.1862   70.042   5.2927   71.601   6.8415  143.981   5.4736  145.288   7.0118 -1.306519 8.895268 
1 1 1   12   11   10 o  125.722   3.9040   53.423   3.2962   53.565   4.6726   53.282   4.6505  125.888   5.5269  125.557   5.5152 0.3309631 7.807942 
1 1 1   12   11   11 f   96.822   4.0745   31.935   2.5861   32.857   3.3419   30.559   4.0829   98.656   5.0440   94.989   6.4004 3.666542 8.148995 
1 1 1   12   11   12 o  174.017   3.8277  102.342   4.4727  100.673   6.3303  104.006   6.3205  172.590   5.4615  175.444   5.3644 -2.853607 7.655375 
1 1 1   12   11   13 o   92.076   4.3619   28.814   2.6863   31.748   3.7963   25.872   3.8016   96.827   5.8381   87.324   6.4824 9.502815 8.723839 
1 1 1   12   11   14 o  101.554   3.6623   34.840   2.4890   34.833   3.3823   34.849   3.6761  101.568   4.9587  101.541   5.3907 0.2750397E-01 7.324537 
1 1 1   12   11   15 o   85.445   4.4614   24.809   2.5475   25.345   3.4583   24.173   3.7667   86.501   5.9532   84.388   6.6465 2.113098 8.922772 
1 1 1   12   11   16 o   24.650   7.3409   0.1615   2.0390  -0.5073   2.6184   1.1917   3.2500   21.649   9.4709   27.651   11.218 -6.001791 14.68172 
1 1 1   12   11   17 o   32.336   7.7028   2.0309   2.2543  -1.0521   2.9267   6.5278   3.5346   21.986   9.7968   42.687   11.889 -20.70105 15.40553 
1 1 1   12   11   18 o  121.707   5.1569   50.445   4.2140   50.651   5.9047   50.231   6.0160  121.980   7.2080  121.433   7.3769 0.5466537 10.31383 
1 1 1   12   11   19 o   29.793   8.4041   1.8536   2.4165   2.4388   2.8603   0.3944   4.5166   29.513   10.907   30.073   12.789 -0.5606804 16.80818 
1 1 1   12   11   20 o   97.782   6.8257   33.019   4.4671   32.994   6.5894   33.041   6.0765   97.634   10.050   97.931   9.2394 -0.2968826 13.65147 
1 1 1   12   11   21 o  192.158   5.0523  125.757   6.0185  127.830   10.867  124.841   7.2282  192.613   8.4012  191.703   5.6145 0.9099579 10.10458 
1 1 1   12   11   22 o   88.684   4.6128   26.955   2.7340   29.301   3.8133   24.473   3.9220   92.757   6.1215   84.611   6.9021 8.146034 9.225630 
1 1 1   12   11   23 o   87.136   4.6046   26.134   2.6739   29.400   3.7493   22.754   3.8145   92.828   6.0142   81.443   6.9741 11.38472 9.209147 
1 1 1   12   11   24 o  122.741   4.0257   51.493   3.3126   53.964   4.6352   48.915   4.7360  125.825   5.4854  119.657   5.8936 6.168144 8.051355 
1 1 1   12   11   25 o   60.860   5.4423   13.125   2.1392   13.988   2.7378   11.773   3.4277   63.794   6.3903   57.925   8.8112 5.868671 10.88457 
1 1 1   12   12    0 o   85.771   7.1060   25.322   4.0286   0.0000   0.0000   25.322   4.0286   85.771   7.1060   85.771   7.1060 -0.000000 0.000000 
1 1 1   12   12    1 o   35.808   8.2544   4.0470   2.3498   2.3870   3.2076   5.9697   3.4522   30.485   11.493   41.132   11.851 -10.64671 16.50870 
1 1 1   12   12    2 o   67.156   8.1302   16.126   2.9811   16.411   3.4057   15.195   6.1658   69.550   7.2914   64.761   14.534 4.789116 16.26036 
1 1 1   12   12    3 o  163.320   4.5870   90.413   4.7963   90.648   5.9512   89.977   8.1017  163.829   5.4090  162.811   7.4097 1.018143 9.173942 
1 1 1   12   12    4 f  177.825   4.6673  106.520   4.6041  106.060   5.2043  108.175   9.8758  177.383   4.3687  178.268   8.2491 -0.8852234 9.334523 
1 1 1   12   12    5 o   69.848   7.4533   17.202   2.5187   17.302   2.7678   16.720   6.0757   71.542   5.7608   68.154   13.749 3.387672 14.90668 
1 1 1   12   12    6 o   52.456   8.4010   8.6708   2.0873   8.3255   2.2296   11.121   5.9386   49.565   6.6982   55.347   15.409 -5.781719 16.80202 
1 1 1   12   12    7 o   98.624   6.1072   35.222   3.0835   36.479   3.4341   29.996   7.0042  103.963   4.9187   93.285   11.180 10.67717 12.21444 
1 1 1   12   12    8 o  102.459   4.7346   34.930   3.1860   32.630   4.0454   38.687   5.1701   98.179   6.1355  106.739   7.2125 -8.559700 9.469155 
1 1 1   12   12    9 o  160.415   4.9500   85.116   4.6728   82.861   5.3976   91.861   9.3351  156.657   5.1305  164.173   8.4669 -7.515762 9.900044 
1 1 1   12   12   10 o   40.184   7.6874   5.7717   2.1403   6.5885   2.9530   4.8679   3.1065   42.963   10.356   37.405   11.364 5.557335 15.37483 
1 1 1   12   12   11 o   65.955   5.0073   15.259   2.1401   12.471   3.2958   17.292   2.8141   60.452   8.1180   71.458   5.8641 -11.00533 10.01452 
1 1 1   12   12   12 o  103.812   4.1375   36.463   2.8841   37.164   4.1192   35.790   4.0395  104.789   5.8533  102.834   5.8493 1.954811 8.274976 
1 1 1   12   12   13 o   41.653   7.3109   6.3083   2.0053   6.7856   2.5403   5.5190   3.2667   43.781   8.9421   39.524   11.569 4.256657 14.62187 
1 1 1   12   12   14 o   55.708   5.8674   10.583   2.1931   11.024   3.1855   10.186   3.0239   56.803   8.3505   54.613   8.2448 2.190140 11.73485 
1 1 1   12   12   15 o  167.444   4.4416   95.908   4.8397   91.544   7.7833   98.659   6.1797  164.095   7.0628  170.792   5.3877 -6.697800 8.883167 
1 1 1   12   12   16 o   76.513   6.7786   21.188   3.2047   23.404   3.9709   17.049   5.4270   82.950   7.1282   70.076   11.532 12.87458 13.55721 
1 1 1   12   12   17 o   83.555   5.7440   23.857   3.2208   22.671   4.5235   25.076   4.5871   81.423   8.2724   85.688   7.9712 -4.264481 11.48798 
1 1 1   12   12   18 o  192.129   3.8149  124.979   4.9211  121.828   6.8743  128.291   7.0480  189.646   5.3975  194.612   5.3927 -4.966461 7.629802 
1 1 1   12   12   19 o  111.394   3.7813   41.935   2.8184   41.042   3.8084   43.017   4.1906  110.120   5.1497  112.667   5.5384 -2.547775 7.562682 
1 1 1   12   12   20 o   96.048   6.9156   32.178   4.4451   30.627   6.4544   33.578   6.1308   93.672   10.260   98.423   9.2753 -4.750420 13.83120 
1 1 1   12   12   21 f   61.430   9.1357   14.570   3.7292   8.3103   5.5670   19.666   5.0228   47.728   15.322   75.132   9.9547 -27.40357 18.27143 
1 1 1   12   12   22 o  122.439   5.3563   50.276   4.0472   55.063   7.4924   48.304   4.8093  125.888   8.8622  118.990   6.0183 6.898323 10.71255 
1 1 1   12   12   23 o   87.137   4.2687   26.041   2.4891   24.102   3.5720   27.871   3.4703   83.893   6.3401   90.380   5.7175 -6.486221 8.537372 
1 1 1   12   12   24 o   49.494   6.7116   9.0706   2.1236   10.199   2.7719   7.4668   3.3044   54.216   7.6129   44.771   11.056 9.444538 13.42330 
1 1 1   12   13    0 o   65.291   6.6432   14.817   2.8438   0.0000   0.0000   14.817   2.8438   65.291   6.6432   65.291   6.6432 -0.000000 0.000000 
1 1 1   12   13    1 o  141.383   3.8411   67.563   3.6437   64.012   5.1367   71.159   5.1695  137.622   5.5578  145.144   5.3034 -7.521545 7.682145 
1 1 1   12   13    2 f   64.698   8.2669   14.836   2.9770   14.942   3.4127   14.499   6.0888   66.293   7.6654   63.103   14.649 3.190777 16.53373 
1 1 1   12   13    3 o  103.391   5.9844   37.488   3.4442   38.373   3.9288   34.551   7.1584  106.556   5.4903  100.225   10.635 6.330971 11.96875 
1 1 1   12   13    4 o  111.444   4.2572   41.200   2.9382   39.940   3.5047   44.181   5.3900  108.791   4.7970  114.097   7.0343 -5.305893 8.514306 
1 1 1   12   13    5 o  200.512   4.5545  128.992   5.0931  123.647   5.7205  149.428   11.186  191.487   4.4484  209.537   7.9490 -18.04955 9.109070 
1 1 1   12   13    6 o   92.529   6.2008   30.680   2.9876   31.633   3.3389   26.856   6.6911   96.793   5.1365   88.266   11.288 8.527611 12.40169 
1 1 1   12   13    7 o  143.123   4.7616   65.171   3.7205   62.333   4.1438   76.971   8.4501  135.952   4.5386  150.293   8.3720 -14.34148 9.523137 
1 1 1   12   13    8 o   28.562   8.6059  -1.1678   1.8953  -1.8506   2.0046   4.5897   5.8210   16.179   7.5408   40.946   15.472 -24.76765 17.21175 
1 1 1   12   13    9 o  102.484   5.6491   31.211   3.4035   26.988   3.8599   45.967   7.2156   89.194   6.4439  115.774   9.2804 -26.58046 11.29826 
1 1 1   12   13   10 o   87.014   4.8563   25.845   2.7925   26.589   3.6691   24.820   4.3052   88.602   6.1663   85.426   7.5042 3.175705 9.712697 
1 1 1   12   13   11 o   44.350   7.2104   7.0375   2.1005   7.2709   2.8816   6.7729   3.0684   45.199   9.7774   43.501   10.600 1.697670 14.42087 
1 1 1   12   13   12 o   93.696   3.9968   29.662   2.4949   30.122   3.7869   29.310   3.3164   94.292   5.9803   93.101   5.3043 1.191811 7.993688 
1 1 1   12   13   13 o   32.004   7.9823   3.1749   2.1485   3.8644   2.7361   2.0660   3.4700   33.692   10.733   30.315   11.818 3.376507 15.96458 
1 1 1   12   13   14 o  115.386   5.0006   45.111   3.8415   44.108   5.0834   46.447   5.8655  113.980   6.6409  116.792   7.4782 -2.811478 10.00128 
1 1 1   12   13   15 o   82.558   6.1981   21.509   3.2978   16.041   4.0663   32.016   5.6370   68.419   8.8497   96.698   8.6803 -28.27843 12.39616 
1 1 1   12   13   16 o   86.886   6.4910   26.294   3.7060   28.026   4.8725   23.917   5.7083   90.563   8.0115   83.210   10.215 7.352882 12.98193 
1 1 1   12   13   17 o  163.298   3.7538   90.360   4.1140   91.226   5.7337   89.441   5.9064  164.133   5.2018  162.462   5.4135 1.670334 7.507589 
1 1 1   12   13   18 o   57.339   5.8082   11.368   2.2139   12.698   3.0591   9.9063   3.2079   60.991   7.4687   53.688   8.8971 7.302345 11.61635 
1 1 1   12   13   19 o   94.730   4.3372   30.568   2.7548   30.517   3.7887   30.626   4.0126   94.684   5.9582   94.776   6.3043 -0.9260559E-01 8.674358 
1 1 1   12   13   20 f   44.081   6.5695   7.0411   1.9066   8.2767   2.5704   5.5297   2.8428   49.078   7.7987   39.084   10.574 9.993965 13.13900 
1 1 1   12   13   21 o   64.892   9.2136   15.780   3.8794   13.503   5.9319   17.481   5.1280   59.455   14.889   70.330   10.857 -10.87571 18.42729 
1 1 1   12   13   22 o   77.459   8.3088   22.321   4.0671   16.756   5.9116   27.323   5.6044   66.648   13.666   88.270   9.4541 -21.62223 16.61764 
1 1 1   12   13   23 o   60.387   4.9390   12.389   1.9861   14.238   3.0586   11.041   2.6117   64.196   7.0945   56.578   6.8735 7.617554 9.878080 
1 1 1   12   14    0 o   50.781   10.315   9.7327   3.1137   0.0000   0.0000   9.7327   3.1137   50.781   10.315   50.781   10.315 -0.000000 0.000000 
1 1 1   12   14    1 o   61.861   5.8807   12.751   2.4154   10.727   3.1643   15.577   3.7390   56.099   8.3991   67.623   8.2333 -11.52366 11.76143 
1 1 1   12   14    2 o  154.553   4.4204   80.682   4.4096   80.144   5.5134   81.636   7.3461  154.018   5.3304  155.089   7.0531 -1.071152 8.840761 
1 1 1   12   14    3 o   48.249   9.4115   7.9672   2.7004   7.8031   3.0145   8.6339   6.0765   46.851   9.8911   49.647   16.015 -2.795425 18.82294 
1 1 1   12   14    4 f   60.612   8.5005   13.975   2.4814   14.456   2.7062   11.437   6.2195   65.320   6.1690   55.903   15.842 9.417084 17.00095 
1 1 1   12   14    5 o   99.805   4.7453   34.266   2.8817   34.906   3.4352   32.745   5.2941  101.640   5.0326   97.970   8.0465 3.669945 9.490691 
1 1 1   12   14    6 o  102.971   5.9936   37.361   3.1346   38.006   3.4659   34.464   7.3470  106.083   4.8650   99.858   10.955 6.224571 11.98712 
1 1 1   12   14    7 o   45.449   9.3708   6.5535   2.5784   5.9709   2.8810   8.8990   5.7803   40.888   10.452   50.011   15.557 -9.123459 18.74164 
1 1 1   12   14    8 o  114.415   5.2424   41.831   3.1551   40.306   3.4768   48.948   7.5095  109.281   4.7374  119.549   9.3535 -10.26824 10.48477 
1 1 1   12   14    9 o   49.508   9.0724   6.3056   2.4505   4.8109   2.6729   14.181   6.1356   36.853   10.365   62.164   14.893 -25.31046 18.14475 
1 1 1   12   14   10 o   87.263   6.6218   25.633   3.3363   25.162   3.8265   27.127   6.8128   86.093   6.6183   88.434   11.471 -2.340866 13.24361 
1 1 1   12   14   11 f   31.063   9.1482   0.9318   2.7368   0.5384   3.1269   2.2200   5.6589   25.818   10.790   36.307   14.776 -10.48870 18.29646 
1 1 1   12   14   12 o  177.872   4.3761  107.141   5.1186  107.848   8.1169  106.674   6.5954  178.188   6.7830  177.555   5.5311 0.6322174 8.752244 
1 1 1   12   14   13 f  214.721   5.1918  157.213   7.4728  162.090   10.366  151.936   10.782  218.300   7.0708  211.141   7.6041 7.159424 10.38360 
1 1 1   12   14   14 o   99.587   5.3960   33.881   3.5966   37.222   5.1045   30.588   5.0686  104.542   7.2705   94.633   7.9754 9.908760 10.79202 
1 1 1   12   14   15 o   41.330   8.8996   5.4279   2.5712   4.0989   3.1061   8.3208   4.5826   34.852   11.463   47.808   13.616 -12.95612 17.79925 
1 1 1   12   14   16 o   61.766   5.2188   13.142   2.0309   13.372   2.4893   12.684   3.5120   62.767   5.9054   60.765   8.6063 2.002510 10.43753 
1 1 1   12   14   17 f  152.414   3.8223   78.764   3.8968   79.013   5.2858   78.468   5.7673  152.743   5.1530  152.085   5.6467 0.6582642 7.644515 
1 1 1   12   14   18 o   56.190   5.0630   10.715   1.8981   10.002   2.5163   11.655   2.8913   54.078   6.9286   58.302   7.3844 -4.224361 10.12600 
1 1 1   12   14   19 o  118.830   3.9733   47.800   3.1637   44.376   4.3098   51.802   4.6587  114.237   5.6177  123.424   5.6205 -9.187279 7.946599 
1 1 1   12   14   20 o   37.791   7.1628   5.1014   1.8104   4.8243   2.2835   5.5702   2.9704   36.506   9.2907   39.076   10.905 -2.569981 14.32570 
1 1 1   12   14   21 o   82.230   4.5453   23.231   2.4925   26.690   3.5621   19.912   3.4890   88.348   6.0037   76.111   6.8259 12.23786 9.090506 
1 1 1   12   14   22 o   46.646   9.8901   7.6704   3.3622   11.764   5.4304   5.1259   4.2815   54.932   14.505   38.361   13.448 16.57145 19.78019 
1 1 1   12   15    0 f   41.435   14.042   7.5560   3.4990   0.0000   0.0000   7.5560   3.4990   41.435   14.042   41.435   14.042 -0.000000 0.000000 
1 1 1   12   15    1 o   62.812   6.0173   13.513   2.5172   15.648   3.5872   11.442   3.5331   67.790   7.8794   57.835   9.0965 9.955402 12.03455 
1 1 1   12   15    2 o  187.765   4.9647  120.020   5.7055  120.481   6.8026  118.925   10.477  188.807   5.3650  186.723   8.3552 2.083603 9.929324 
1 1 1   12   15    3 o   56.144   9.3089   12.150   3.4548   7.6625   5.9405   14.444   4.2468   47.399   15.863   64.890   9.7453 -17.49070 18.61778 
1 1 1   12   15    4 o  176.805   4.7356  104.690   4.6656  103.618   5.2758  108.538   9.9933  175.258   4.4825  178.353   8.3433 -3.095367 9.471169 
1 1 1   12   15    5 o   60.491   8.5353   11.936   2.5522   11.455   2.7738   14.589   6.5163   58.054   7.1147   62.927   15.517 -4.872963 17.07054 
1 1 1   12   15    6 o  170.480   4.8478   98.516   4.5568   98.355   5.1432   99.104   9.8269  170.720   4.4860  170.241   8.5953 0.4790802 9.695544 
1 1 1   12   15    7 o  140.567   5.1655   68.922   3.8981   70.113   4.3805   64.390   8.5447  144.130   4.5256  137.005   9.2869 7.125671 10.33093 
1 1 1   12   15    8 o   66.199   8.0209   14.706   2.3935   14.425   2.5709   16.535   6.5578   65.263   5.8658   67.136   14.931 -1.873520 16.04177 
1 1 1   12   15    9 o  257.332   4.9341  221.580   7.1879  218.629   8.1761  231.623   15.083  254.438   4.7849  260.226   8.6305 -5.788315 9.868164 
1 1 1   12   15   10 f   56.210   9.1140   11.703   2.9053   12.128   3.2659   10.092   6.3601   59.597   8.1601   52.822   16.300 6.774208 18.22807 
1 1 1   12   15   11 o  122.209   7.0320   50.798   5.7713   50.798   5.7713   0.0000   0.0000  122.209   7.0320  ?   ?       ?      ? 
1 1 1   12   15   12 f  190.506   4.9283  122.894   6.2884  115.728   8.5207  131.465   9.3191  184.468   6.8780  196.544   7.0603 -12.07611 9.856664 
1 1 1   12   15   13 o   79.895   6.1531   22.090   3.2588   23.261   4.3507   20.593   4.9185   82.489   7.8536   77.302   9.4744 5.186287 12.30621 
1 1 1   12   15   14 o   55.888   7.7624   11.272   2.8035   12.189   3.6787   10.001   4.3300   59.460   9.2125   52.317   12.496 7.143597 15.52472 
1 1 1   12   15   15 o   26.228   7.0190   1.7086   1.7083   2.2849   2.4467   1.1604   2.3862   27.962   10.126   24.494   9.7228 3.467718 14.03796 
1 1 1   12   15   16 o   87.200   4.3139   25.163   2.4901   21.129   3.2212   31.153   3.9253   78.765   6.0897   95.634   6.1118 -16.86992 8.627752 
1 1 1   12   15   17 o   66.119   5.0251   14.937   2.2290   14.486   3.0680   15.442   3.2440   65.078   7.0197   67.160   7.1924 -2.081650 10.05026 
1 1 1   12   15   18 o   70.676   4.8221   17.398   2.2123   18.410   2.8416   15.842   3.5251   73.527   5.7546   67.825   7.7391 5.702522 9.644189 
1 1 1   12   15   19 o   32.267   7.1494   3.6619   1.7251   3.4339   2.4633   3.8814   2.4168   31.507   10.200   33.027   10.021 -1.520498 14.29885 
1 1 1   12   15   20 o  103.235   4.0783   36.381   2.8259   35.107   3.9196   37.760   4.0779  101.358   5.7582  105.112   5.7769 -3.753647 8.156518 
1 1 1   12   16    0 o  178.998   5.4616  108.287   6.5516   0.0000   0.0000  108.287   6.5516  178.998   5.4616  178.998   5.4616 -0.000000 0.000000 
1 1 1   12   16    1 f  233.782   3.9162  185.004   6.1444  192.797   8.6918  177.219   8.6873  238.742   5.4211  228.821   5.6532 9.921051 7.832428 
1 1 1   12   16    2 f  148.392   5.2551   74.486   4.7345   73.851   5.5970   76.082   8.8773  147.716   5.6420  149.068   8.8676 -1.351929 10.51027 
1 1 1   12   16    3 o  183.088   5.0962  115.976   5.6363  118.670   6.6959  109.428   10.440  187.330   5.3224  178.845   8.6923 8.485443 10.19236 
1 1 1   12   16    4 o   82.045   7.4576   24.950   2.9463   25.769   3.2607   21.307   6.8771   87.266   5.5638   76.824   13.839 10.44198 14.91524 
1 1 1   12   16    5 f  165.875   4.8596   93.653   4.4276   93.783   4.9941   93.172   9.5710  166.707   4.4608  165.043   8.6351 1.663757 9.719294 
1 1 1   12   16    6 o   53.455   8.8704   9.8919   2.4784   9.8175   2.7010   10.288   6.2337   53.693   7.4906   53.218   16.082 0.4756241 17.74078 
1 1 1   12   16    7 o  106.975   5.2498   34.777   3.1307   31.855   3.4892   46.848   7.0912   97.045   5.3538  116.906   9.0322 -19.86052 10.49969 
1 1 1   12   16    8 o  169.004   4.9390   95.073   4.4429   93.777   4.9395  100.565   10.168  166.691   4.4124  171.316   8.8377 -4.625137 9.877996 
1 1 1   12   16    9 o  167.662   5.1161   97.920   5.0911  100.629   5.9920   90.889   9.6541  172.495   5.1726  162.829   8.8285 9.666275 10.23222 
1 1 1   12   16   10 o  176.173   6.9017  105.605   8.1656  105.605   8.1656   0.0000   0.0000  176.173   6.9017  ?   ?       ?      ? 
1 1 1   12   16   11 o  256.901   7.5122  225.450   12.961  225.450   12.961   0.0000   0.0000  256.901   7.5122  ?   ?       ?      ? 
1 1 1   12   16   12 o  224.383   7.1456  171.749   10.768  171.749   10.768   0.0000   0.0000  224.383   7.1456  ?   ?       ?      ? 
1 1 1   12   16   13 o  133.692   4.7060   62.034   4.0557   65.691   5.1586   56.116   6.5627  139.230   5.5171  128.153   7.6254 11.07744 9.411937 
1 1 1   12   16   14 o   29.681   7.3550   2.6164   1.7732   2.0133   2.2413   3.6255   2.8991   26.440   9.6735   32.922   11.082 -6.482376 14.70996 
1 1 1   12   16   15 o   74.767   4.8873   19.166   2.4288   19.533   3.2319   18.690   3.6817   75.694   6.3577   73.841   7.4243 1.852936 9.774507 
1 1 1   12   16   16 o   31.776   7.1134   3.3152   1.5964   2.9798   1.9089   4.0955   2.9117   29.209   8.9157   34.344   11.087 -5.135361 14.22672 
1 1 1   12   16   17 o   35.852   7.1918   4.7376   1.8479   5.6882   2.4211   3.4112   2.8599   39.639   9.2618   32.065   11.005 7.574532 14.38366 
1 1 1   12   16   18 o  107.443   3.8326   40.205   2.6967   44.841   3.5846   34.160   4.0933  114.945   4.6437   99.942   6.0986 15.00364 7.665275 
1 1 1   12   16   19 o   41.277   6.5616   6.3186   1.8175   7.7165   2.4329   4.5536   2.7339   47.156   7.6824   35.398   10.640 11.75792 13.12326 
1 1 1   12   17    0 o   96.476   6.3900   31.826   4.0984   0.0000   0.0000   31.826   4.0984   96.476   6.3900   96.476   6.3900 -0.000000 0.000000 
1 1 1   12   17    1 o   30.733   7.8871   2.5681   2.2029   4.0997   2.9853   0.7371   3.2641   34.760   11.226   26.706   11.081 8.054115 15.77414 
1 1 1   12   17    2 o   52.679   6.8592   9.8172   2.3509   10.797   3.2041   8.6754   3.4599   56.175   8.4933   49.183   10.773 6.992157 13.71847 
1 1 1   12   17    3 o   44.407   9.5050   7.0856   2.7510   7.4788   3.0736   5.5023   6.1683   45.701   10.265   43.113   16.000 2.588211 19.00992 
1 1 1   12   17    4 o   60.881   8.3985   11.519   2.5284   10.754   2.7421   15.864   6.5338   56.198   7.2656   65.563   15.144 -9.365597 16.79706 
1 1 1   12   17    5 o   45.142   9.3026   6.5585   2.5018   6.1013   2.7728   8.5600   5.8019   41.262   10.090   49.022   15.631 -7.759518 18.60526 
1 1 1   12   17    6 o  185.639   5.0800  118.570   5.6262  120.050   6.6141  114.696   10.701  188.371   5.2284  182.906   8.7115 5.464783 10.16002 
1 1 1   12   17    7 o   96.926   6.4666   32.165   3.8128   31.963   4.5186   32.664   7.1049   96.887   6.9446   96.965   10.911 -0.7785034E-01 12.93328 
1 1 1   12   17    8 o   77.156   7.3991   20.330   3.8339   20.330   3.8339   0.0000   0.0000   77.156   7.3991  ?   ?       ?      ? 
1 1 1   12   17    9 o   95.641   5.1934   30.974   3.3357   30.974   3.3357   0.0000   0.0000   95.641   5.1934  ?   ?       ?      ? 
1 1 1   12   17   10 o  208.916   5.2363  147.747   7.3466  147.747   7.3466   0.0000   0.0000  208.916   5.2363  ?   ?       ?      ? 
1 1 1   12   17   11 o   90.017   7.0791   27.670   4.2795   27.670   4.2795   0.0000   0.0000   90.017   7.0791  ?   ?       ?      ? 
1 1 1   12   17   12 o  139.549   5.4304   68.013   4.3866   69.179   5.0838   64.616   8.6789  142.751   5.3029  136.347   9.4782 6.404541 10.86076 
1 1 1   12   17   13 o  115.747   5.3660   46.468   3.6412   47.029   4.2409   44.893   7.1028  117.708   5.3649  113.787   9.2949 3.921295 10.73209 
1 1 1   12   17   14 f   51.963   5.5886   9.1964   1.9349   8.5052   2.5494   10.135   2.9716   49.731   7.6333   54.196   8.1647 -4.465160 11.17719 
1 1 1   12   17   15 o  108.116   3.8976   39.578   2.8193   35.126   3.8474   44.740   4.1430  101.550   5.6415  114.683   5.3793 -13.13255 7.795128 
1 1 1   12   17   16 o  115.986   3.8888   46.127   3.0087   50.783   4.1832   41.138   4.3304  122.207   5.0971  109.765   5.8745 12.44122 7.777519 
1 1 1   12   17   17 o  135.505   3.7522   62.893   3.3971   68.840   4.7487   56.660   4.8619  142.221   4.9718  128.789   5.6212 13.43230 7.504501 
1 1 1   12   18    0 o  186.030   6.8992  117.542   8.5924   0.0000   0.0000  117.542   8.5924  186.030   6.8992  186.030   6.8992 -0.000000 0.000000 
1 1 1   12   18    1 o   47.768   7.6977   7.3698   2.6547   2.7891   3.4509   14.010   4.1551   31.875   11.940   63.662   9.7187 -31.78685 15.39549 
1 1 1   12   18    2 o   64.776   6.8345   16.085   2.6203   19.764   3.3570   10.349   4.1918   76.206   6.5595   53.346   11.992 22.85991 13.66894 
1 1 1   12   18    3 o  186.318   8.6145  119.294   10.779  119.294   10.779   0.0000   0.0000  186.318   8.6145  ?   ?       ?      ? 
1 1 1   12   18    4 o  105.428   10.331   38.570   7.3143   38.570   7.3143   0.0000   0.0000  105.428   10.331  ?   ?       ?      ? 
1 1 1   12   18    5 o  198.269   7.6650  134.353   10.206  134.353   10.206   0.0000   0.0000  198.269   7.6650  ?   ?       ?      ? 
1 1 1   12   18    6 o  105.419   9.9643   38.415   7.0544   38.415   7.0544   0.0000   0.0000  105.419   9.9643  ?   ?       ?      ? 
1 1 1   12   18    7 o  104.730   9.2305   37.819   6.4921   37.819   6.4921   0.0000   0.0000  104.730   9.2305  ?   ?       ?      ? 
1 1 1   12   18    8 o   28.317   12.556  -1.1296   4.7491  -1.1296   4.7491   0.0000   0.0000   28.317   12.556  ?   ?       ?      ? 
1 1 1   12   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18   10 o   41.083   15.294   5.1654   5.6445   0.0000   0.0000   5.1654   5.6445  ?   ?    41.083   15.294      ?      ? 
1 1 1   12   18   11 o   36.779   9.0421   3.2141   1.9419   2.6798   2.0675   7.2120   5.6557   28.312   9.3546   45.245   15.477 -16.93289 18.08430 
1 1 1   12   18   12 o   41.857   8.6065   6.2750   1.9810   6.4125   2.1102   5.2546   5.7489   42.559   7.6652   41.155   15.412 1.404308 17.21309 
1 1 1   12   18   13 o   32.371   7.8941   3.5663   1.7945   3.9636   1.9409   1.2267   4.7101   33.180   8.6292   31.562   13.221 1.618874 15.78812 
1 1 1   12   18   14 o   90.228   4.1237   27.645   2.4918   25.306   3.3874   30.403   3.6784   86.084   5.8594   94.372   5.8040 -8.287605 8.247303 
1 1 1   12   18   15 o   91.664   4.1950   28.748   2.5724   28.628   3.4854   28.892   3.8123   91.528   5.6702   91.799   6.1839 -0.2710800 8.389980 
1 1 1   12   19    0 o   55.611   9.3199   11.363   3.1869   0.0000   0.0000   11.363   3.1869   55.611   9.3199   55.611   9.3199 -0.000000 0.000000 
1 1 1   12   19    1 o   39.732   8.0198   5.3440   2.9526  -3.4177   4.8930   10.361   3.7028   25.913   11.975   53.551   10.671 -27.63771 16.03965 
1 1 1   12   19    2 o  115.688   6.1396   46.837   4.4839   44.402   7.6739   48.100   5.5253  112.785   10.131  118.591   6.9376 -5.806839 12.27911 
1 1 1   12   19    3 o  117.996   9.6708   48.458   7.6634   48.458   7.6634   0.0000   0.0000  117.996   9.6708  ?   ?       ?      ? 
1 1 1   12   19    4 f   39.493   15.357   4.1738   5.8485   4.1738   5.8485   0.0000   0.0000   39.493   15.357  ?   ?       ?      ? 
1 1 1   12   19    5 o   36.859   12.608   4.5590   3.7535   4.5590   3.7535   0.0000   0.0000   36.859   12.608  ?   ?       ?      ? 
1 1 1   12   19    6 f   49.542   9.5720   8.7885   3.0695   8.7885   3.0695   0.0000   0.0000   49.542   9.5720  ?   ?       ?      ? 
1 1 1   12   19    7 o  131.523   6.4239   59.019   5.6740   59.019   5.6740   0.0000   0.0000  131.523   6.4239  ?   ?       ?      ? 
1 1 1   12   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   11 o   71.428   12.817   18.924   5.9222   18.924   5.9222   0.0000   0.0000   71.428   12.817  ?   ?       ?      ? 
1 1 1   12   19   12 o   67.780   12.285   17.039   5.3859   17.039   5.3859   0.0000   0.0000   67.780   12.285  ?   ?       ?      ? 
1 1 1   12   19   13 o   80.923   5.9760   23.752   2.6493   24.480   3.0150   21.286   5.5495   84.709   5.2999   77.136   10.713 7.572845 11.95209 
1 1 1   12   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20    1 o   41.033   11.717   6.1517   3.3887   0.0000   0.0000   6.1517   3.3887  ?   ?    41.033   11.717      ?      ? 
1 1 1   12   20    2 o   81.922   5.6193   23.243   3.0712   24.103   4.1636   22.216   4.5487   83.735   7.4040   80.109   8.4550 3.626274 11.23855 
1 1 1   12   20    3 f   29.223   10.012   2.7930   2.3668   2.7930   2.3668   0.0000   0.0000   29.223   10.012  ?   ?       ?      ? 
1 1 1   12   20    4 o   26.146   10.236   1.5569   2.6117   1.5569   2.6117   0.0000   0.0000   26.146   10.236  ?   ?       ?      ? 
1 1 1   12   20    5 o   47.366   10.127   8.1559   3.1238   8.1559   3.1238   0.0000   0.0000   47.366   10.127  ?   ?       ?      ? 
1 1 1   12   20    6 o   27.234   7.3022   1.9697   1.7840   1.9452   2.2282   2.0134   2.9777   26.079   9.6287   28.390   10.981 -2.310900 14.60433 
1 1 1   12   20    7 o   29.613   8.1025   0.8435   1.9674  -0.2559   2.1983   5.2689   4.4105   20.055   8.7280   39.170   13.654 -19.11422 16.20494 
1 1 1   12   20    8 o   90.892   5.3542   25.843   2.7693   23.700   3.1151   33.919   6.0475   83.358   5.5647   98.427   9.1489 -15.06898 10.70834 
1 1 1   12   20    9 o   36.670   8.1394   4.2297   1.7596   3.9604   1.9089   5.7523   4.5390   33.079   8.5358   40.261   13.861 -7.182465 16.27875 
1 1 1   12   20   10 o   38.093   7.7065   5.9853   1.7800   6.6005   1.8756   0.4132   5.6449   43.829   6.3723   32.358   14.034 11.47019 15.41303 
1 1 1   12   21    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21    1 o   59.330   9.8061   12.428   3.9072   12.428   3.9072   0.0000   0.0000   59.330   9.8061  ?   ?       ?      ? 
1 1 1   12   21    2 o   82.676   6.9434   23.551   3.8552   23.551   3.8552   0.0000   0.0000   82.676   6.9434  ?   ?       ?      ? 
1 1 1   12   21    3 o   68.711   8.1037   16.583   3.0515   16.039   3.4630   18.474   6.4541   68.043   7.5783   69.380   14.326 -1.337303 16.20735 
1 1 1   12   21    4 o   49.673   8.5654   9.0095   2.5624   8.7710   2.9651   9.7128   5.0924   49.213   9.3125   50.133   14.379 -0.9199677 17.13082 
1 1 1   12   21    5 o   66.274   6.9389   15.635   2.4039   15.555   2.6993   15.942   5.2850   67.377   5.9655   65.172   12.530 2.204796 13.87787 
1 1 1   13    0    1 o  176.656   5.3640  105.715   6.3344  109.822   9.0254  101.727   8.8925  180.074   7.4927  173.237   7.6778 -0.000000 0.000000 
1 1 1   13    0    2 f   26.745   10.811   3.1262   3.0605   3.4312   4.4248   2.8464   4.2376   27.555   15.575   25.935   14.997 -0.000000 0.000000 
1 1 1   13    0    3 o  174.261   5.3833  102.724   6.2530  114.304   9.0480   92.136   8.6515  183.751   7.3589  164.772   7.8591 -0.000000 0.000000 
1 1 1   13    0    4 o   65.708   12.511   16.098   4.9394   0.0000   0.0000   16.098   4.9394   65.708   12.511   65.708   12.511 -0.000000 0.000000 
1 1 1   13    0    5 o  179.678   7.5999  109.410   9.1333   0.0000   0.0000  109.410   9.1333  179.678   7.5999  179.678   7.5999 -0.000000 0.000000 
1 1 1   13    0    6 o   21.605   9.4807   0.0205   2.9533  -2.9375   4.1043   3.1965   4.2529   16.455   11.321   26.756   15.211 -0.000000 0.000000 
1 1 1   13    0    7 o  240.503   5.6012  195.699   9.0224  200.673   12.766  190.734   12.754  243.589   7.8218  237.417   8.0197 -0.000000 0.000000 
1 1 1   13    0    8 o   63.746   9.6589   15.707   3.5796   12.768   5.0704   18.627   5.0543   55.820   15.630   71.672   11.353 -0.000000 0.000000 
1 1 1   13    0    9 o   77.584   7.5108   21.630   3.6125   25.261   5.1138   18.012   5.1039   85.022   9.2320   70.147   11.850 -0.000000 0.000000 
1 1 1   13    0   10 o   27.397   10.751   3.1978   3.0651   5.1849   4.3382   1.2173   4.3311   32.074   16.216   22.720   14.119 -0.000000 0.000000 
1 1 1   13    0   11 o   61.626   9.7266   14.728   3.5032   13.637   5.0561   15.736   4.8585   58.428   14.905   64.824   12.501 -0.000000 0.000000 
1 1 1   13    0   12 o   85.452   7.4643   25.571   4.0016   32.139   5.9844   20.258   5.3818   96.110   9.4836   74.794   11.529 -0.000000 0.000000 
1 1 1   13    0   13 o   32.799   11.580   5.2538   3.6110   0.6366   5.9834   7.8989   4.5287   25.045   15.990   40.554   16.755 -0.000000 0.000000 
1 1 1   13    0   14 o   29.955   15.724   4.4918   4.1803   0.0000   0.0000   4.4918   4.1803   29.955   15.724   29.955   15.724 -0.000000 0.000000 
1 1 1   13    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   19 o   26.531   15.128   3.1954   4.2224   3.1954   4.2224   0.0000   0.0000   26.531   15.128   26.531   15.128 -0.000000 0.000000 
1 1 1   13    0   20 o   43.306   13.521   9.4089   4.1584   8.6863   6.1376   10.022   5.6538   41.144   19.525   45.468   18.710 -0.000000 0.000000 
1 1 1   13    0   21 o  209.911   5.9573  150.027   8.3615  150.793   12.064  149.318   11.599  210.378   8.5714  209.444   8.2758 -0.000000 0.000000 
1 1 1   13    0   22 o  109.344   6.5294   41.550   4.6585   34.390   6.4617   49.299   6.7223   99.037   9.9453  119.652   8.4631 -0.000000 0.000000 
1 1 1   13    0   23 o   31.749   11.519   4.9534   3.1411   6.5644   4.7818   3.7306   4.1660   35.772   17.205   27.727   15.323 -0.000000 0.000000 
1 1 1   13    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   26 o  233.942   8.5754  187.730   13.432  187.730   13.432   0.0000   0.0000  233.942   8.5754  233.942   8.5754 -0.000000 0.000000 
1 1 1   13    0   27 f   27.246   10.841   3.6705   3.0508   2.5362   4.9022   4.3875   3.8975   25.558   15.476   28.934   15.184 -0.000000 0.000000 
1 1 1   13    1    0 o  173.432   5.3157  101.459   6.1782   0.0000   0.0000  101.459   6.1782  173.432   5.3157  173.432   5.3157 -0.000000 0.000000 
1 1 1   13    1    1 o  145.798   3.8243   71.636   3.7444   71.990   5.2900   71.281   5.3009  146.160   5.3893  145.435   5.4273 0.7245331 7.648572 
1 1 1   13    1    2 f  113.196   4.1016   43.270   3.1069   38.809   4.3683   47.836   4.4197  107.261   6.0643  119.132   5.5242 -11.87010 8.203175 
1 1 1   13    1    3 o   96.712   4.2237   31.734   2.7267   29.150   3.9695   34.042   3.7519   92.934   6.3601  100.490   5.5594 -7.556396 8.447398 
1 1 1   13    1    4 o  196.878   5.3758  131.132   7.1074  129.813   9.9825  132.488   10.122  195.877   7.5887  197.879   7.6165 -2.001846 10.75169 
1 1 1   13    1    5 o  185.507   5.3890  116.413   6.7093  122.467   9.5976  110.627   9.3829  190.242   7.5121  180.771   7.7289 9.470535 10.77809 
1 1 1   13    1    6 o  208.937   3.8266  147.167   5.3690  149.411   7.6146  144.949   7.5714  210.525   5.3858  207.349   5.4373 3.175568 7.653189 
1 1 1   13    1    7 o  258.435   4.9050  222.662   8.0269  216.771   9.7737  234.867   14.069  253.518   5.7406  263.353   7.9548 -9.834885 9.809904 
1 1 1   13    1    8 o  195.057   4.7584  129.775   5.8401  132.164   7.1465  124.974   10.133  198.001   5.3744  192.112   7.8540 5.889786 9.516838 
1 1 1   13    1    9 o  225.027   5.9119  173.097   8.8619  187.163   12.137  157.036   12.970  235.071   7.6882  214.984   8.9831 20.08662 11.82385 
1 1 1   13    1   10 o  340.726   6.5304  395.463   14.938  381.944   21.035  409.215   21.216  334.789   9.3559  346.664   9.1132 -11.87549 13.06075 
1 1 1   13    1   11 o  196.827   5.4746  131.488   7.2250  122.432   10.177  140.689   10.258  189.929   7.9790  203.725   7.4980 -13.79591 10.94919 
1 1 1   13    1   12 o  158.658   5.4426   85.446   5.7944   82.434   8.2525   88.376   8.1379  155.858   7.8843  161.458   7.5052 -5.599533 10.88528 
1 1 1   13    1   13 o  199.793   4.7165  136.458   6.0443  130.950   10.070  139.559   7.5567  196.339   7.6375  203.247   5.5362 -6.907410 9.432997 
1 1 1   13    1   14 o  107.918   4.4729   39.469   3.2351   42.548   4.5907   36.430   4.5596  112.136   6.0959  103.701   6.5472 8.434975 8.945702 
1 1 1   13    1   15 o   90.172   4.7715   27.565   2.8883   28.667   4.1170   26.496   4.0531   91.958   6.6666   88.387   6.8282 3.570885 9.542959 
1 1 1   13    1   16 o  127.519   4.0495   55.042   3.4583   60.201   4.9199   50.005   4.8620  133.466   5.4890  121.571   5.9552 11.89532 8.098968 
1 1 1   13    1   17 o   89.927   4.3396   27.478   2.6020   28.059   3.4989   26.759   3.8919   91.047   5.7224   88.807   6.5257 2.240601 8.679295 
1 1 1   13    1   18 o   23.195   6.8586   0.5301   1.7013  -0.7653   3.1873   1.0463   2.0118   23.587   10.381   22.804   8.9668 0.7832375 13.71711 
1 1 1   13    1   19 o  127.597   4.1095   55.049   3.5018   54.366   4.6973   55.903   5.2539  126.760   5.5178  128.434   6.0913 -1.673561 8.218905 
1 1 1   13    1   20 f   55.462   7.8638   10.799   2.5745   10.950   4.9566   10.743   3.0127   54.811   13.544   56.113   7.9946 -1.302685 15.72750 
1 1 1   13    1   21 o  158.295   6.0077   86.178   6.3506   91.331   8.7145   80.343   9.2738  163.557   7.9337  153.033   9.0235 10.52376 12.01534 
1 1 1   13    1   22 o   74.747   7.1109   19.324   3.5284   19.251   4.6507   19.423   5.4162   74.750   9.2644   74.744   10.790 0.6195068E-02 14.22171 
1 1 1   13    1   23 o   88.285   6.6479   26.872   3.9015   26.949   5.1708   26.772   5.9450   88.595   8.6907   87.976   10.062 0.6198425 13.29579 
1 1 1   13    1   24 o  124.006   5.4401   53.085   4.4961   60.304   6.3486   45.821   6.3684  132.706   7.1235  115.305   8.2240 17.40018 10.88023 
1 1 1   13    1   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   26 o   95.587   6.6441   30.888   4.1882   38.414   6.7379   26.150   5.3465  104.670   9.5853   86.503   9.2033 18.16695 13.28829 
1 1 1   13    1   27 o   42.083   6.7220   5.8963   2.2617   0.3239   3.0923   12.306   3.3164   24.789   10.563   59.378   8.3167 -34.58855 13.44396 
1 1 1   13    2    0 o   19.090   12.807  -1.7522   4.6123   0.0000   0.0000  -1.7522   4.6123   19.090   12.807   19.090   12.807 -0.000000 0.000000 
1 1 1   13    2    1 o   74.497   7.3273   18.918   3.6591   18.145   5.2628   19.641   5.0909   72.984   10.737   76.009   9.9733 -3.024879 14.65461 
1 1 1   13    2    2 o  104.705   5.3842   38.324   3.4857   33.771   6.0903   40.542   4.2508   99.762   9.0905  109.648   5.7726 -9.886719 10.76844 
1 1 1   13    2    3 o  179.895   4.5864  107.229   5.2379  115.464   9.1758  103.248   6.3795  184.775   7.3945  175.015   5.4277 9.759995 9.172725 
1 1 1   13    2    4 o  199.801   5.3209  135.423   7.1182  124.574   10.132  145.997   10.002  191.808   7.8658  207.793   7.1677 -15.98532 10.64174 
1 1 1   13    2    5 o  234.339   7.9000  185.978   12.433   0.0000   0.0000  185.978   12.433  ?   ?   234.339   7.9000      ?      ? 
1 1 1   13    2    6 o   40.718   9.2556   4.6373   3.1887   0.6070   4.3512   9.3129   4.6866   30.314   12.704   51.121   13.464 -20.80717 18.51122 
1 1 1   13    2    7 o  332.042   5.5178  373.591   11.576  372.235   20.097  374.264   14.162  331.129   9.0373  332.955   6.3335 -1.825806 11.03567 
1 1 1   13    2    8 o   99.756   4.3317   33.638   2.8940   36.648   4.1045   30.662   4.0809  104.222   5.8642   95.289   6.3770 8.932503 8.663492 
1 1 1   13    2    9 f  255.525   4.3477  220.401   7.4590  225.955   10.688  215.128   10.414  258.660   6.1530  252.389   6.1442 6.271118 8.695429 
1 1 1   13    2   10 o  154.549   3.8479   80.584   3.9924   77.635   5.5896   83.655   5.7043  151.657   5.4882  157.441   5.3950 -5.784119 7.695849 
1 1 1   13    2   11 o  217.498   3.8973  159.660   5.6904  165.286   8.0697  154.095   8.0254  221.326   5.4291  213.670   5.5928 7.655670 7.794542 
1 1 1   13    2   12 o  317.981   4.4270  341.889   9.4537  343.173   13.354  340.599   13.385  318.587   6.2417  317.376   6.2799 1.210358 8.854093 
1 1 1   13    2   13 o   57.092   6.9689   11.169   2.6018   10.264   3.4191   12.413   4.0102   53.978   9.7924   60.205   9.9183 -6.227016 13.93790 
1 1 1   13    2   14 o   65.151   6.2082   14.369   2.6973   13.579   3.5720   15.417   4.1144   63.125   8.4260   67.178   9.1198 -4.053406 12.41643 
1 1 1   13    2   15 f   86.978   4.8008   25.759   2.7903   28.403   3.9192   23.041   3.9734   91.574   6.3728   82.382   7.1819 9.191071 9.601694 
1 1 1   13    2   16 o   76.939   5.0471   20.096   2.6074   19.766   3.6471   20.440   3.7291   76.296   7.1179   77.583   7.1573 -1.286392 10.09417 
1 1 1   13    2   17 o  144.055   3.8633   69.841   3.7283   65.037   5.0668   75.514   5.5059  138.683   5.4403  149.427   5.4866 -10.74452 7.726517 
1 1 1   13    2   18 o   99.238   4.3901   33.379   2.9252   33.994   4.1243   32.756   4.1495  100.170   6.1308   98.306   6.2852 1.863304 8.780103 
1 1 1   13    2   19 o   73.805   5.3001   18.603   2.6096   19.085   3.5222   18.017   3.8854   74.933   6.9993   72.677   7.9607 2.255844 10.60011 
1 1 1   13    2   20 o  117.432   4.4048   46.692   3.4685   50.468   5.0015   43.193   4.8144  122.022   6.1033  112.842   6.3529 9.180038 8.809672 
1 1 1   13    2   21 o   56.792   6.9626   11.395   2.5608   9.1575   3.6230   13.629   3.6200   50.490   10.996   63.094   8.5433 -12.60429 13.92512 
1 1 1   13    2   22 o   83.029   4.9324   23.588   2.7265   27.378   3.8840   19.907   3.8283   89.719   6.4461   76.339   7.4674 13.38081 9.864851 
1 1 1   13    2   23 o  194.107   5.6324  128.942   7.3351  128.851   10.153  129.041   10.608  194.116   7.7886  194.098   8.1383 0.1751709E-01 11.26473 
1 1 1   13    2   24 o   38.114   9.3781   4.8465   2.9546   5.5560   3.8882   3.8770   4.5451   39.696   12.811   36.532   13.699 3.163994 18.75625 
1 1 1   13    2   25 o  116.370   4.9425   45.876   3.7083   48.349   6.2468   44.530   4.6082  118.453   7.8527  114.287   6.0040 4.165756 9.884956 
1 1 1   13    2   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    0 o   80.348   10.578   22.923   5.4331   0.0000   0.0000   22.923   5.4331   80.348   10.578   80.348   10.578 -0.000000 0.000000 
1 1 1   13    3    1 o  197.164   5.4317  131.554   7.1915  132.036   10.119  131.061   10.223  197.540   7.6276  196.788   7.7351 0.7515106 10.86333 
1 1 1   13    3    2 o  111.537   6.0995   42.200   4.5678   42.912   6.4321   41.475   6.4879  112.501   8.5135  110.573   8.7370 1.927711 12.19895 
1 1 1   13    3    3 f  241.658   5.6173  197.840   9.1136  193.305   12.932  202.317   12.846  238.875   8.0610  244.442   7.8254 -5.567017 11.23457 
1 1 1   13    3    4 o  262.777   5.7893  234.002   10.212  243.396   14.512  224.789   14.372  268.038   8.0622  257.517   8.3105 10.52075 11.57856 
1 1 1   13    3    5 o  290.910   6.4575  289.674   12.482  268.453   18.642  306.917   16.804  280.898   9.8822  300.922   8.3150 -20.02454 12.91501 
1 1 1   13    3    6 o  243.291   5.8473  201.339   9.5093  180.668   13.530  221.517   13.368  230.777   8.7300  255.805   7.7814 -25.02818 11.69457 
1 1 1   13    3    7 o  115.719   5.8850   45.487   4.5616   48.853   6.4190   42.053   6.4837  120.099   7.9585  111.338   8.6713 8.761116 11.76990 
1 1 1   13    3    8 o   56.172   7.9325   12.488   2.7507   6.8644   4.6611   15.494   3.4073   44.692   13.981   67.652   7.4994 -22.96045 15.86508 
1 1 1   13    3    9 o  208.867   3.8512  147.175   5.3997  153.250   7.6939  141.277   7.5801  213.127   5.3754  204.606   5.5165 8.520691 7.702411 
1 1 1   13    3   10 o   77.608   4.8565   20.512   2.4877   15.937   3.4641   25.384   3.5748   68.555   7.5242   86.662   6.1423 -18.10667 9.712946 
1 1 1   13    3   11 o   68.214   5.6127   15.597   2.5284   12.012   3.3935   20.070   3.7908   59.458   8.4987   76.970   7.3337 -17.51162 11.22544 
1 1 1   13    3   12 o  126.679   4.1504   54.158   3.5266   50.553   4.8932   58.055   5.0872  122.286   5.9583  131.072   5.7794 -8.785744 8.300771 
1 1 1   13    3   13 f   97.694   4.7374   32.246   3.1026   30.815   4.2354   33.902   4.5578   95.374   6.6125  100.015   6.7858 -4.640579 9.474867 
1 1 1   13    3   14 o   30.160   8.2685   2.0053   2.4342   3.0293   3.2278   0.6548   3.7066   32.185   11.634   28.135   11.752 4.050297 16.53695 
1 1 1   13    3   15 f  132.160   4.1604   58.967   3.6891   55.874   5.1000   62.362   5.3428  128.528   5.9086  135.793   5.8587 -7.265091 8.320745 
1 1 1   13    3   16 o   98.227   4.3467   32.624   2.8587   29.236   3.9541   36.335   4.1378   92.867   6.3401  103.588   5.9479 -10.72141 8.693358 
1 1 1   13    3   17 o   55.430   6.2772   10.505   2.3363   10.598   3.2835   10.409   3.3250   55.691   8.7793   55.169   8.9742 0.5220795 12.55437 
1 1 1   13    3   18 o   31.032   7.5740   2.3896   2.1357  -0.2956   2.9772   5.2363   3.0654   23.580   10.210   38.483   11.190 -14.90254 15.14792 
1 1 1   13    3   19 o  194.528   4.0415  128.006   5.2762  121.460   7.3621  134.919   7.5653  189.398   5.7881  199.658   5.6422 -10.25977 8.083094 
1 1 1   13    3   20 o   68.644   5.8808   16.057   2.7071   15.056   3.7198   17.183   3.9472   66.373   8.3452   70.915   8.2882 -4.541206 11.76160 
1 1 1   13    3   21 o  107.068   4.4537   38.882   3.2012   37.561   4.4628   40.282   4.5944  105.192   6.3173  108.943   6.2797 -3.750771 8.907482 
1 1 1   13    3   22 o   72.399   7.1643   18.106   3.4484   17.721   4.5461   18.627   5.2920   71.644   9.4486   73.153   10.772 -1.508942 14.32868 
1 1 1   13    3   23 o   92.018   6.4247   28.743   3.9252   26.355   5.1069   32.191   6.1359   87.524   8.6884   96.512   9.4669 -8.988205 12.84948 
1 1 1   13    3   24 o   46.242   7.5240   7.7661   2.2922   6.9550   3.2252   8.5940   3.2585   43.698   10.998   48.787   10.270 -5.089058 15.04804 
1 1 1   13    3   25 o  197.730   4.0376  133.166   5.3597  132.776   7.6744  133.538   7.4886  197.408   5.7888  198.051   5.6303 -0.6428070 8.075281 
1 1 1   13    3   26 o   24.685   7.6425  -0.4635   2.4327   0.8204   3.0205  -2.8336   4.1040   25.668   10.656   23.702   10.958 1.966335 15.28504 
1 1 1   13    4    0 o  171.592   7.7071   99.865   8.8407   0.0000   0.0000   99.865   8.8407  171.592   7.7071  171.592   7.7071 -0.000000 0.000000 
1 1 1   13    4    1 o   53.452   7.9776   11.036   2.6476   12.986   3.2197   6.9637   4.6525   61.934   7.7410   44.969   13.951 16.96571 15.95513 
1 1 1   13    4    2 f  144.363   5.5625   70.614   5.3896   68.384   7.6625   72.798   7.5822  142.080   8.0305  146.646   7.6990 -4.565536 11.12491 
1 1 1   13    4    3 o  240.489   5.6577  195.901   9.1346  202.305   12.962  189.582   12.875  244.421   7.8967  236.557   8.1044 7.863678 11.31539 
1 1 1   13    4    4 o  232.296   5.6239  182.725   8.7731  184.995   12.473  180.503   12.342  233.726   7.9466  230.867   7.9603 2.858902 11.24788 
1 1 1   13    4    5 o  148.275   5.5096   74.337   5.4752   81.193   7.8856   67.956   7.6080  154.900   7.5803  141.650   7.9976 13.24960 11.01921 
1 1 1   13    4    6 o   57.290   8.7395   11.406   3.4074   6.2530   4.6512   17.375   5.0058   43.175   14.019   71.404   10.439 -28.22919 17.47908 
1 1 1   13    4    7 o  488.527   8.1854  816.779   26.854  809.069   37.987  824.480   37.967  486.176   11.635  490.878   11.517 -4.702301 16.37089 
1 1 1   13    4    8 o  157.992   5.5867   84.649   5.9274   85.682   8.4236   83.636   8.3422  158.949   7.8913  157.035   7.9102 1.913223 11.17337 
1 1 1   13    4    9 o  120.951   5.8344   49.720   4.7379   48.536   6.7116   50.896   6.6891  119.496   8.3634  122.406   8.1372 -2.910202 11.66877 
1 1 1   13    4   10 o   34.840   10.163   1.3478   3.8845   2.6106   5.4038  -0.0025   5.5880   36.703   14.612   32.977   14.129 3.725452 20.32560 
1 1 1   13    4   11 o  154.689   3.9645   80.702   4.1146   75.944   5.7228   85.794   5.9200  149.962   5.6824  159.415   5.5297 -9.452805 7.928926 
1 1 1   13    4   12 o   96.314   4.8228   31.223   3.1019   36.288   4.5818   26.936   4.2148  103.505   6.5914   89.122   7.0420 14.38337 9.645540 
1 1 1   13    4   13 o   57.847   6.5416   11.771   2.4410   13.319   3.3431   10.003   3.5726   62.571   7.9558   53.122   10.386 9.449188 13.08322 
1 1 1   13    4   14 o   34.129   8.4874   3.6013   2.4439   4.4708   3.1868   2.3600   3.8077   36.265   11.587   31.992   12.405 4.273911 16.97487 
1 1 1   13    4   15 o   84.442   4.9233   24.143   2.7834   23.643   3.7743   24.740   4.1211   83.513   6.7296   85.371   7.1881 -1.858772 9.846618 
1 1 1   13    4   16 o  103.275   4.2555   36.079   2.9483   38.503   4.2569   33.844   4.0874  106.615   5.9455   99.936   6.0902 6.678474 8.511098 
1 1 1   13    4   17 o   28.569   7.4406   1.5789   2.0971  -1.1317   3.0042   4.1550   2.9287   22.209   9.9087   34.928   11.102 -12.71918 14.88111 
1 1 1   13    4   18 o  108.192   3.9382   39.447   2.8336   38.482   3.7347   40.757   4.3500  106.690   5.2125  109.694   5.9049 -3.003822 7.876441 
1 1 1   13    4   19 o  121.939   4.1367   50.328   3.3848   53.210   4.8449   47.579   4.7309  125.364   5.7546  118.513   5.9441 6.850769 8.273305 
1 1 1   13    4   20 o   34.412   7.3784   4.1268   1.8463   4.0151   2.7900   4.2138   2.4627   34.234   10.832   34.590   10.022 -0.3561325 14.75688 
1 1 1   13    4   21 o   51.906   9.7479   9.4805   3.3618   8.2582   4.2096   11.633   5.5858   47.667   12.856   56.146   14.657 -8.478615 19.49586 
1 1 1   13    4   22 o   79.732   6.9217   22.271   3.6316   23.789   4.7939   20.227   5.5633   83.229   8.5767   76.235   10.866 6.993683 13.84342 
1 1 1   13    4   23 o  134.601   4.0609   61.582   3.6706   62.454   5.2009   60.716   5.1812  135.559   5.7129  133.643   5.7729 1.916779 8.121809 
1 1 1   13    4   24 o   23.091   7.0559  -0.4566   2.0696   0.9581   2.8381  -2.0634   3.0246   25.511   10.433   20.671   9.5030 4.840561 14.11188 
1 1 1   13    4   25 o  125.685   4.1901   53.846   3.5316   57.996   5.0680   49.928   4.9239  130.435   5.7855  120.935   6.0627 9.500618 8.380267 
1 1 1   13    4   26 o   20.157   6.5301  -1.7231   1.9920  -1.5858   2.7198  -1.8819   2.9258   19.936   9.1078   20.379   9.3605 -0.4426746 13.06024 
1 1 1   13    5    0 o  261.583   5.7299  230.602   10.055   0.0000   0.0000  230.602   10.055  261.583   5.7299  261.583   5.7299 -0.000000 0.000000 
1 1 1   13    5    1 o  124.526   4.0660   52.301   3.4002   52.854   4.8179   51.752   4.7993  125.184   5.7309  123.868   5.7694 1.316147 8.131943 
1 1 1   13    5    2 o   56.625   7.1524   9.8788   2.2470   8.9092   2.5245   13.576   4.9296   51.325   7.3242   61.925   12.287 -10.60002 14.30476 
1 1 1   13    5    3 o  128.271   4.7806   54.129   3.6975   52.364   4.3254   58.919   7.1254  124.653   5.1669  131.889   8.0447 -7.235748 9.561110 
1 1 1   13    5    4 o   75.573   5.8443   19.196   2.5347   19.049   2.9042   19.666   5.1924   75.150   5.7545   75.995   10.174 -0.8452530 11.68853 
1 1 1   13    5    5 o  298.125   5.7887  307.733   9.0107  311.757   10.024  290.793   20.567  304.194   4.9067  292.056   10.486 12.13882 11.57732 
1 1 1   13    5    6 o  209.699   4.7238  148.169   6.1982  147.378   7.5005  149.873   11.007  209.064   5.3422  210.334   7.7921 -1.269745 9.447504 
1 1 1   13    5    7 o   62.598   8.9770   13.885   3.6417   12.152   4.9864   15.866   5.3311   58.261   13.067   66.936   12.313 -8.675804 17.95402 
1 1 1   13    5    8 o  105.722   6.9850   38.188   4.9396   33.894   6.9009   42.698   7.0736   99.544   10.323  111.900   9.4128 -12.35590 13.97005 
1 1 1   13    5    9 o  392.215   7.1465  525.301   18.823  521.838   26.653  528.747   26.587  390.895   10.153  393.534   10.060 -2.639221 14.29290 
1 1 1   13    5   10 o   84.452   7.8660   24.512   4.4217   20.548   6.1726   28.690   6.3370   77.297   11.891   91.607   10.301 -14.30962 15.73208 
1 1 1   13    5   11 o  205.336   5.6380  142.828   7.7599  134.453   10.590  152.537   11.403  198.874   7.9295  211.798   8.0168 -12.92380 11.27592 
1 1 1   13    5   12 o  152.829   5.0728   78.474   4.7782   81.228   8.7653   77.309   5.6995  154.410   8.4527  151.249   5.6111 3.160934 10.14560 
1 1 1   13    5   13 o  120.131   4.1932   48.746   3.3790   45.623   4.6837   52.135   4.8797  116.114   6.0063  124.148   5.8527 -8.034203 8.386337 
1 1 1   13    5   14 o  103.212   4.5866   36.138   3.1715   36.993   4.3680   35.186   4.6123  104.540   6.2217  101.883   6.7409 2.656746 9.173284 
1 1 1   13    5   15 o   43.474   7.8435   6.8688   2.3060   7.7450   3.0725   5.7385   3.4896   46.611   10.107   40.337   11.997 6.273918 15.68692 
1 1 1   13    5   16 o  116.560   3.9333   46.191   3.0612   42.932   4.4715   49.065   4.1996  112.617   5.9123  120.504   5.1893 -7.886894 7.866687 
1 1 1   13    5   17 f  182.362   4.0708  112.042   4.9683  118.650   7.4078  106.639   6.6981  187.192   5.8926  177.532   5.6180 9.659805 8.141527 
1 1 1   13    5   18 o   75.980   4.5704   19.794   2.2923   18.313   3.5053   20.901   3.0299   73.388   7.1123   78.573   5.7421 -5.184494 9.140881 
1 1 1   13    5   19 o  149.082   3.9305   75.184   3.9340   77.834   5.6189   72.636   5.5097  151.666   5.5166  146.498   5.6002 5.168533 7.861006 
1 1 1   13    5   20 o  143.248   5.5783   70.352   5.3414   76.359   7.4512   64.002   7.6609  149.703   7.4114  136.792   8.3392 12.91100 11.15668 
1 1 1   13    5   21 o   53.165   9.5208   9.8535   3.3206   8.1297   4.1561   12.896   5.5218   47.230   12.789   59.100   14.108 -11.87041 19.04159 
1 1 1   13    5   22 o  109.988   5.7936   44.699   3.8033   50.030   4.6248   33.562   6.6845  121.484   5.6687   98.492   10.106 22.99165 11.58719 
1 1 1   13    5   23 o  124.574   4.1904   52.848   3.4954   58.165   4.9927   47.736   4.8953  130.790   5.6842  118.358   6.1586 12.43230 8.380842 
1 1 1   13    5   24 o   52.385   6.7378   9.8035   2.2910   11.971   3.2538   7.6726   3.2264   58.892   8.2269   45.878   10.673 13.01407 13.47568 
1 1 1   13    5   25 o   55.728   6.4539   10.977   2.3519   9.7002   3.2749   12.336   3.3796   51.841   9.7649   59.615   8.4415 -7.774502 12.90782 
1 1 1   13    5   26 o   70.718   5.3023   17.343   2.5138   17.900   3.4930   16.745   3.6204   71.973   7.2267   69.463   7.7608 2.510010 10.60453 
1 1 1   13    6    0 o   62.445   9.3315   14.010   3.6558   0.0000   0.0000   14.010   3.6558   62.445   9.3315   62.445   9.3315 -0.000000 0.000000 
1 1 1   13    6    1 o   96.724   4.4632   31.609   2.8964   32.196   4.0324   30.984   4.1630   97.666   6.1479   95.783   6.4718 1.882881 8.926409 
1 1 1   13    6    2 f  187.816   3.8103  118.879   4.8051  116.581   6.7136  121.292   6.8802  185.957   5.3759  189.674   5.4014 -3.716888 7.620697 
1 1 1   13    6    3 o   85.149   6.0601   25.934   3.0989   27.925   3.7262   21.467   5.5806   90.955   6.1002   79.343   10.473 11.61240 12.12027 
1 1 1   13    6    4 o  323.037   6.3099  352.450   13.689  352.450   13.689   0.0000   0.0000  323.037   6.3099  ?   ?       ?      ? 
1 1 1   13    6    5 o   66.417   6.6914   14.916   2.9846   14.916   2.9846   0.0000   0.0000   66.417   6.6914  ?   ?       ?      ? 
1 1 1   13    6    6 o  146.072   5.3128   71.992   5.2118   71.992   5.2118   0.0000   0.0000  146.072   5.3128  ?   ?       ?      ? 
1 1 1   13    6    7 o  215.462   5.5985  156.739   8.1009  156.739   8.1009   0.0000   0.0000  215.462   5.5985  ?   ?       ?      ? 
1 1 1   13    6    8 f  217.458   3.9474  159.562   5.7634  154.711   8.0877  164.567   8.2152  214.092   5.6251  220.824   5.5396 -6.731506 7.894851 
1 1 1   13    6    9 o  235.709   4.9849  185.494   7.3569  180.945   8.8683  195.535   13.175  231.486   5.7046  239.931   8.1765 -8.445740 9.969802 
1 1 1   13    6   10 o  159.680   5.9371   86.775   6.3617   91.621   9.0869   82.116   8.9094  164.089   8.2460  155.270   8.5441 8.819580 11.87425 
1 1 1   13    6   11 o  161.021   5.5076   87.514   5.8894   84.167   7.7089   92.206   9.1272  157.471   7.2895  164.571   8.2583 -7.099670 11.01529 
1 1 1   13    6   12 o   40.338   15.781   3.7924   6.2043   3.7924   6.2043   0.0000   0.0000   40.338   15.781  ?   ?       ?      ? 
1 1 1   13    6   13 o   55.107   10.690   10.827   4.2801   6.3003   5.9788   15.585   6.1300   44.673   15.869   65.540   14.327 -20.86728 21.37985 
1 1 1   13    6   14 o  117.470   4.3455   46.577   3.4216   44.464   4.6656   49.035   5.0330  114.610   6.0617  120.330   6.2282 -5.720627 8.691066 
1 1 1   13    6   15 o   47.446   7.7451   8.1152   2.5287   10.879   3.4955   5.0811   3.6627   56.334   9.2395   38.557   12.433 17.77681 15.49030 
1 1 1   13    6   16 o   41.244   8.0623   6.0072   2.3226   4.9641   3.1942   7.1774   3.3831   37.756   11.535   44.733   11.267 -6.976387 16.12465 
1 1 1   13    6   17 f  203.068   3.9219  139.540   5.3482  140.102   7.5347  138.971   7.5925  203.489   5.5136  202.648   5.5789 0.8412476 7.843722 
1 1 1   13    6   18 o  125.343   3.9978   53.175   3.3649   54.114   4.7729   52.247   4.7447  126.449   5.6205  124.237   5.6868 2.212669 7.995582 
1 1 1   13    6   19 o   53.920   8.8483   11.378   3.3108   15.191   4.2183   5.2628   5.3427   66.493   9.4465   41.347   14.964 25.14578 17.69658 
1 1 1   13    6   20 o  113.268   6.2657   42.894   4.6923   34.140   6.1441   55.146   7.2685   99.667   9.1794  126.869   8.5309 -27.20188 12.53142 
1 1 1   13    6   21 o   96.911   6.0190   31.601   3.4962   30.825   4.0858   33.723   6.7565   95.204   6.3903   98.618   10.202 -3.413559 12.03800 
1 1 1   13    6   22 o  106.891   4.3846   38.778   3.1393   35.040   4.3355   42.898   4.5518  101.452   6.3633  112.331   6.0338 -10.87924 8.769153 
1 1 1   13    6   23 o  111.518   4.3302   42.515   3.2298   45.659   4.4956   39.160   4.6432  115.882   5.7767  107.154   6.4523 8.728539 8.660432 
1 1 1   13    6   24 o   54.890   6.3945   10.602   2.3004   9.5680   3.1923   11.719   3.3178   51.618   9.5609   58.162   8.4940 -6.544086 12.78901 
1 1 1   13    6   25 o   72.608   4.9090   18.118   2.3925   18.429   3.4487   17.830   3.3220   73.190   7.0163   72.027   6.8677 1.163498 9.818003 
1 1 1   13    6   26 o   81.289   4.9113   22.805   2.6809   22.632   3.7630   22.983   3.8205   80.984   6.9190   81.593   6.9722 -0.6093826 9.822671 
1 1 1   13    7    0 o   48.220   13.605   9.5386   3.8150   0.0000   0.0000   9.5386   3.8150   48.220   13.605   48.220   13.605 -0.000000 0.000000 
1 1 1   13    7    1 o   41.951   8.5334   6.1984   2.5364   6.5910   3.4842   5.7558   3.6995   43.130   11.722   40.772   12.404 2.358150 17.06683 
1 1 1   13    7    2 o  224.052   3.9809  169.170   5.9832  158.434   8.3008  180.781   8.6321  216.648   5.7052  231.456   5.5534 -14.80721 7.961735 
1 1 1   13    7    3 o   63.624   8.4067   14.023   2.9964   13.886   3.4264   14.467   6.1781   63.967   7.9760   63.281   14.801 0.6858940 16.81342 
1 1 1   13    7    4 o  221.036   4.9800  164.327   6.8105  162.553   8.1551  168.414   12.382  219.440   5.5338  222.631   8.2813 -3.191833 9.960035 
1 1 1   13    7    5 o  130.720   5.0142   57.172   3.5181   56.705   3.9262   59.076   7.9248  129.721   4.5069  131.719   8.9587 -1.998505 10.02847 
1 1 1   13    7    6 o  210.016   4.8037  143.954   6.2563  136.108   7.4336  163.010   11.584  200.825   5.5117  219.208   7.8691 -18.38219 9.607374 
1 1 1   13    7    7 o  222.425   4.9608  166.896   6.8825  165.908   8.3055  169.062   12.296  221.710   5.5781  223.141   8.2051 -1.431381 9.921645 
1 1 1   13    7    8 o  138.508   5.0789   61.930   4.2834   58.047   5.0134   72.428   8.2430  131.091   5.6947  145.925   8.4113 -14.83405 10.15772 
1 1 1   13    7    9 f  149.601   3.9119   75.594   3.9267   80.066   5.6049   71.282   5.5028  153.964   5.4207  145.238   5.6417 8.726074 7.823854 
1 1 1   13    7   10 o   65.668   5.3161   15.117   2.2645   12.231   3.4635   17.271   2.9927   59.901   8.6097   71.434   6.2382 -11.53260 10.63217 
1 1 1   13    7   11 o  106.110   5.7718   40.737   3.3680   42.786   3.8534   34.110   6.9314  112.568   5.0973   99.651   10.357 12.91681 11.54369 
1 1 1   13    7   12 o  151.551   6.1826   78.468   6.2842   74.412   8.9314   82.444   8.8436  147.593   9.0107  155.509   8.4680 -7.915878 12.36525 
1 1 1   13    7   13 o  132.031   6.3780   59.425   5.6486   62.922   8.2235   56.301   7.7722  135.699   9.0237  128.363   9.0159 7.336105 12.75596 
1 1 1   13    7   14 o  112.096   6.9659   42.789   5.1936   51.974   7.7301   35.231   7.0120  123.087   9.3515  101.105   10.327 21.98202 13.93189 
1 1 1   13    7   15 o   88.154   4.7073   26.424   2.7694   27.020   3.7392   25.700   4.1216   89.312   6.2342   86.996   7.0546 2.315742 9.414499 
1 1 1   13    7   16 o  169.201   3.9896   96.600   4.5264   91.312   6.1976  102.645   6.6264  164.259   5.6183  174.143   5.6660 -9.884003 7.979265 
1 1 1   13    7   17 o  119.100   4.1033   48.036   3.2815   47.196   4.6459   48.873   4.6358  118.050   5.8602  120.149   5.7452 -2.098679 8.206652 
1 1 1   13    7   18 o  204.089   5.5826  142.696   7.6156  151.198   10.496  133.242   11.067  210.725   7.4164  197.453   8.3462 13.27193 11.16527 
1 1 1   13    7   19 o  140.285   5.4034   67.469   5.0628   73.398   7.0399   61.118   7.2863  146.839   7.1389  133.730   8.1131 13.10925 10.80672 
1 1 1   13    7   20 o   47.221   7.8343   8.7878   2.5616   11.527   3.2098   3.9838   4.2511   57.983   8.2431   36.460   13.325 21.52258 15.66857 
1 1 1   13    7   21 o  181.306   3.9126  111.179   4.7416  109.311   6.3795  113.484   7.0877  179.680   5.2868  182.932   5.7693 -3.252747 7.825246 
1 1 1   13    7   22 o   45.746   7.0562   7.7884   2.1404   5.3628   3.2702   9.6063   2.8310   38.659   11.640   52.834   7.9789 -14.17458 14.11231 
1 1 1   13    7   23 o   43.510   7.5047   6.8936   2.1770   6.2561   3.0530   7.5530   3.1052   41.426   10.846   45.593   10.375 -4.166687 15.00932 
1 1 1   13    7   24 o   33.757   6.3110   4.4215   1.8006   6.7646   2.1492  -1.0941   3.2975   44.347   7.2166   23.168   10.356 21.17904 12.62204 
1 1 1   13    7   25 o   80.802   4.8090   22.493   2.6072   21.499   3.6979   23.475   3.6764   78.976   6.9721   82.628   6.6253 -3.652168 9.617911 
1 1 1   13    8    0 o   87.402   7.0709   26.259   4.0879   0.0000   0.0000   26.259   4.0879   87.402   7.0709   87.402   7.0709 -0.000000 0.000000 
1 1 1   13    8    1 o  176.051   3.8748  104.509   4.5752   97.193   6.3706  112.302   6.5749  169.675   5.5907  182.426   5.3667 -12.75107 7.749672 
1 1 1   13    8    2 o  273.124   4.1584  251.926   7.6264  246.322   10.731  257.646   10.841  270.045   5.9170  276.203   5.8445 -6.157471 8.316750 
1 1 1   13    8    3 o  112.733   5.8710   44.530   3.9110   46.195   4.6036   40.212   7.4142  116.959   5.8609  108.507   10.175 8.452606 11.74194 
1 1 1   13    8    4 o   56.341   8.9070   11.049   2.8977   11.010   3.2991   11.184   6.0620   56.913   8.6315   55.770   15.583 1.143204 17.81392 
1 1 1   13    8    5 o  122.843   5.0181   47.008   3.3811   44.293   3.7615   58.430   7.7161  114.621   4.8865  131.066   8.7664 -16.44450 10.03629 
1 1 1   13    8    6 o  160.081   4.7831   86.699   4.0714   86.657   4.5383   86.875   9.2154  160.386   4.2134  159.776   8.5884 0.6103363 9.566263 
1 1 1   13    8    7 o   80.969   5.3733   22.491   2.8614   23.517   3.7408   21.044   4.4424   83.321   6.6852   78.618   8.4141 4.703156 10.74659 
1 1 1   13    8    8 o  111.876   5.6826   40.055   3.7459   37.555   4.2986   47.945   7.6369  105.362   6.0750  118.391   9.6052 -13.02874 11.36512 
1 1 1   13    8    9 o   72.676   5.1621   17.949   2.5167   18.779   3.5435   17.104   3.5751   74.395   7.0925   70.956   7.5024 3.438286 10.32419 
1 1 1   13    8   10 o   70.009   5.5339   16.781   2.5799   17.691   3.4927   15.688   3.8274   72.181   7.2053   67.836   8.4013 4.344185 11.06785 
1 1 1   13    8   11 o  199.139   3.8984  134.019   5.2131  135.770   7.3659  132.262   7.3790  200.452   5.4718  197.826   5.5542 2.625504 7.796768 
1 1 1   13    8   12 o  187.378   3.8905  118.656   4.8951  117.145   6.8537  120.229   6.9939  186.165   5.4819  188.591   5.5222 -2.425720 7.781098 
1 1 1   13    8   13 o   61.447   9.7801   12.976   3.8690   10.116   4.8686   17.878   6.3736   52.711   13.647   70.182   14.013 -17.47114 19.56021 
1 1 1   13    8   14 f   72.412   9.6771   18.848   4.5740   16.136   6.6161   21.331   6.3306   66.393   15.170   78.430   12.019 -12.03668 19.35425 
1 1 1   13    8   15 o  230.371   5.9993  181.213   9.2767  186.558   13.385  176.271   12.869  233.615   8.5314  227.127   8.4368 6.487503 11.99853 
1 1 1   13    8   16 o   46.592   8.9682   6.3618   2.7908   12.487   5.1896   3.8696   3.3102   58.578   13.473   34.606   11.840 23.97191 17.93638 
1 1 1   13    8   17 o   35.708   8.7808   3.9817   2.6625   5.4348   3.5648   2.1484   4.0040   39.449   12.208   31.968   12.625 7.481115 17.56167 
1 1 1   13    8   18 o  132.839   5.5591   60.484   4.9222   62.657   6.6442   57.840   7.3279  135.644   7.2937  130.033   8.3913 5.611084 11.11814 
1 1 1   13    8   19 f   65.754   6.8792   15.740   2.6945   16.845   3.2889   13.483   4.6994   70.329   6.9634   61.179   11.866 9.150444 13.75839 
1 1 1   13    8   20 o  175.361   3.9366  104.264   4.6330   99.749   6.5425  108.806   6.5615  171.518   5.6799  179.204   5.4521 -7.686249 7.873148 
1 1 1   13    8   21 o   81.705   4.8622   22.624   2.6505   19.311   3.5885   26.601   3.9316   75.128   7.1124   88.281   6.6315 -13.15383 9.724324 
1 1 1   13    8   22 o   24.389   6.7822   0.0835   1.9432   3.0924   2.5841  -3.8324   2.9479   30.710   10.462   18.067   8.6340 12.64330 13.56438 
1 1 1   13    8   23 o   83.207   4.8705   23.805   2.7112   24.676   3.7207   22.819   3.9588   84.923   6.5239   81.491   7.2337 3.431328 9.740993 
1 1 1   13    8   24 o  101.548   4.3487   35.335   2.9543   39.172   4.2054   31.596   4.1510  107.090   5.8475   96.006   6.4382 11.08331 8.697320 
1 1 1   13    8   25 o   37.924   7.5042   5.3081   2.0452   6.8147   2.8454   3.6979   2.9416   43.021   10.033   32.827   11.162 10.19331 15.00839 
1 1 1   13    9    0 o  262.068   5.8321  231.646   10.253   0.0000   0.0000  231.646   10.253  262.068   5.8321  262.068   5.8321 -0.000000 0.000000 
1 1 1   13    9    1 o  176.697   3.8496  105.454   4.5648  107.753   6.3829  103.048   6.5309  178.690   5.3190  174.704   5.5664 3.986176 7.699131 
1 1 1   13    9    2 o  109.886   4.3370   40.890   3.1907   41.786   4.3734   39.871   4.6655  111.207   5.8559  108.564   6.3991 2.643326 8.674097 
1 1 1   13    9    3 f  121.696   5.6550   52.328   4.0776   54.869   4.8229   45.958   7.6357  127.449   5.6348  115.943   9.8064 11.50555 11.31002 
1 1 1   13    9    4 f  282.188   5.3595  270.695   9.5486  271.289   11.676  269.497   16.592  283.195   6.1391  281.180   8.7869 2.015869 10.71906 
1 1 1   13    9    5 o   63.542   8.0382   12.596   2.5564   11.804   2.7881   16.777   6.4050   58.997   7.0368   68.087   14.455 -9.089420 16.07641 
1 1 1   13    9    6 o  131.646   4.5514   57.060   3.3805   55.740   3.8301   61.716   7.1913  128.583   4.4353  134.709   7.9491 -6.125595 9.102778 
1 1 1   13    9    7 o   55.460   9.1332   11.198   3.0906   11.676   3.6009   9.8628   6.0224   58.459   9.1720   52.461   15.797 5.998074 18.26637 
1 1 1   13    9    8 o  104.174   5.9533   37.572   3.6639   38.246   4.2898   35.753   7.0440  106.313   6.0084  102.036   10.279 4.276268 11.90669 
1 1 1   13    9    9 o   96.422   6.1706   32.063   3.4780   32.425   4.0423   31.031   6.8243   97.870   6.1502   94.973   10.700 2.897820 12.34118 
1 1 1   13    9   10 f  183.042   3.8772  113.210   4.7660  114.024   6.7431  112.397   6.7373  183.703   5.4657  182.381   5.5007 1.322342 7.754446 
1 1 1   13    9   11 f  201.731   3.9128  137.642   5.3005  136.274   7.5161  138.996   7.4762  200.723   5.5757  202.740   5.4910 -2.016434 7.825563 
1 1 1   13    9   12 o  115.222   4.1597   44.912   3.2174   43.501   4.4716   46.426   4.6327  113.349   5.8743  117.095   5.8912 -3.746307 8.319455 
1 1 1   13    9   13 o  140.231   3.9868   66.503   3.7544   65.804   5.2796   67.218   5.3399  139.486   5.6361  140.976   5.6402 -1.490021 7.973521 
1 1 1   13    9   14 f   36.846   9.6532   3.7670   2.8925   3.6705   3.3643   4.0406   5.6641   34.150   11.924   39.541   15.184 -5.390251 19.30643 
1 1 1   13    9   15 o  140.382   8.5039   67.368   8.0172   0.0000   0.0000   67.368   8.0172  ?   ?   140.382   8.5039      ?      ? 
1 1 1   13    9   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9   17 o  116.698   8.2405   46.551   6.4582   0.0000   0.0000   46.551   6.4582  ?   ?   116.698   8.2405      ?      ? 
1 1 1   13    9   18 o   34.670   7.5994   4.4676   2.0135   5.6339   2.3220   0.9331   4.0423   39.755   8.9170   29.584   12.308 10.17093 15.19889 
1 1 1   13    9   19 o  129.286   4.0369   56.627   3.5029   54.395   4.8572   59.045   5.0564  126.634   5.7114  131.938   5.7066 -5.303658 8.073745 
1 1 1   13    9   20 o  145.463   3.9270   71.776   3.8353   70.939   5.3525   72.658   5.4982  144.604   5.5117  146.323   5.5952 -1.719269 7.853946 
1 1 1   13    9   21 o   41.669   7.7964   6.2748   2.2280   5.2703   3.0789   7.3790   3.2281   38.301   11.237   45.037   10.810 -6.736710 15.59278 
1 1 1   13    9   22 o   34.945   7.3809   4.3081   1.9626   6.0055   2.7082   2.4310   2.8480   40.656   9.9904   29.233   10.867 11.42285 14.76180 
1 1 1   13    9   23 o   61.921   6.1569   13.904   2.3839   17.979   3.3324   9.6338   3.4116   72.358   6.8577   51.484   10.228 20.87353 12.31388 
1 1 1   13    9   24 o   73.553   5.2197   18.703   2.5695   20.865   3.7021   16.694   3.5691   77.734   7.0917   69.372   7.6609 8.362373 10.43939 
1 1 1   13   10    0 f   23.926   13.540   2.5966   3.3489   0.0000   0.0000   2.5966   3.3489   23.926   13.540   23.926   13.540 -0.000000 0.000000 
1 1 1   13   10    1 o  123.959   4.0703   51.784   3.3788   46.571   4.6514   57.607   4.9162  117.354   5.9019  130.564   5.6068 -13.20988 8.140608 
1 1 1   13   10    2 o  130.864   4.1293   58.013   3.6103   59.053   4.8894   56.766   5.3535  132.206   5.5069  129.522   6.1546 2.684341 8.258698 
1 1 1   13   10    3 o  114.298   5.5192   45.994   3.4107   47.166   3.8505   41.724   7.3494  118.233   4.8494  110.363   9.9161 7.870430 11.03833 
1 1 1   13   10    4 o  164.298   5.0362   91.583   5.0547   91.560   6.0120   91.638   9.3364  164.622   5.4380  163.975   8.4783 0.6462250 10.07240 
1 1 1   13   10    5 o  133.416   4.1976   60.105   3.4485   59.934   4.1221   60.502   6.2949  133.299   4.6047  133.532   7.0196 -0.2332916 8.395109 
1 1 1   13   10    6 o  140.081   4.9169   63.962   3.8476   61.966   4.3342   71.382   8.3578  135.514   4.7624  144.648   8.6037 -9.133820 9.833855 
1 1 1   13   10    7 o   48.372   9.1639   7.9135   2.4702   7.7649   2.7029   8.6667   6.0857   46.952   8.8977   49.792   16.023 -2.840378 18.32786 
1 1 1   13   10    8 o   41.088   9.6828   5.3351   2.6657   5.2706   2.9600   5.6115   6.1315   38.617   10.924   43.559   15.990 -4.942120 19.36557 
1 1 1   13   10    9 o  177.422   4.9560  106.757   5.2856  106.608   6.2185  107.146   10.033  177.636   5.2127  177.209   8.4308 0.4270935 9.912095 
1 1 1   13   10   10 f   37.060   9.1709   4.5222   2.6353   1.4344   5.8073   5.3229   2.9573   35.417   14.745   38.703   10.909 -3.286808 18.34175 
1 1 1   13   10   11 o  141.197   3.7994   66.607   3.5737   73.436   5.4946   61.600   4.7048  147.366   5.5520  135.029   5.1882 12.33708 7.598835 
1 1 1   13   10   12 o  189.977   3.9279  121.943   5.0085  116.944   6.9625  127.304   7.2103  185.941   5.5757  194.013   5.5339 -8.071671 7.855713 
1 1 1   13   10   13 o   82.258   4.4580   22.121   2.4148   29.220   3.8278   17.428   3.1122   92.846   6.1390   71.669   6.4660 21.17740 8.916068 
1 1 1   13   10   14 o  141.898   5.1455   68.616   4.8940   70.876   6.7895   66.171   7.0608  144.404   7.0011  139.393   7.5426 5.011307 10.29107 
1 1 1   13   10   15 o  146.780   7.4871   73.371   7.3802   73.371   7.3802   0.0000   0.0000  146.780   7.4871  ?   ?       ?      ? 
1 1 1   13   10   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10   17 o  153.667   7.0178   80.412   7.2422   80.412   7.2422   0.0000   0.0000  153.667   7.0178  ?   ?       ?      ? 
1 1 1   13   10   18 o   28.059   8.7968  -1.2192   3.2878  -0.8037   4.8285  -1.5784   4.4892   29.145   12.803   26.973   12.068 2.171663 17.59367 
1 1 1   13   10   19 o  142.888   4.0657   69.323   3.8980   72.939   5.5294   65.750   5.4959  146.629   5.6152  139.146   5.8813 7.482834 8.131376 
1 1 1   13   10   20 f   38.417   6.9389   5.6622   1.8104   6.7741   2.2424   3.5811   3.0678   43.765   7.9213   33.069   11.395 10.69505 13.87787 
1 1 1   13   10   21 o  149.706   3.9416   76.302   3.9568   81.156   5.5983   71.456   5.5932  154.529   5.3945  144.883   5.7485 9.646194 7.883250 
1 1 1   13   10   22 o   90.907   4.6027   28.236   2.8064   29.656   4.0972   26.982   3.8518   93.040   6.5573   88.773   6.4608 4.267204 9.205464 
1 1 1   13   10   23 o   50.874   6.4144   9.4112   2.1013   11.119   2.8842   7.4797   3.0676   56.667   7.5788   45.082   10.351 11.58507 12.82886 
1 1 1   13   11    0 o   74.924   7.5230   19.524   3.6978   0.0000   0.0000   19.524   3.6978   74.924   7.5230   74.924   7.5230 -0.000000 0.000000 
1 1 1   13   11    1 o   58.041   6.7364   11.836   2.5266   13.936   3.5453   9.6686   3.6016   63.953   8.2545   52.128   10.648 11.82523 13.47272 
1 1 1   13   11    2 o   93.180   4.8598   29.178   3.0262   26.637   4.0452   32.408   4.5604   88.625   6.7966   97.734   6.9481 -9.109215 9.719555 
1 1 1   13   11    3 o   83.871   6.5698   20.945   3.1571   18.491   3.5432   30.400   6.9551   73.806   7.1485   93.937   11.025 -20.13136 13.13960 
1 1 1   13   11    4 o  104.890   6.1276   39.045   3.6218   40.461   4.1670   34.670   7.3234  109.403   5.6716  100.377   10.864 9.025963 12.25523 
1 1 1   13   11    5 o  201.506   4.6091  137.282   5.3135  137.035   6.0881  138.070   10.885  201.591   4.4970  201.422   8.0469 0.1693115 9.218230 
1 1 1   13   11    6 o  199.942   4.6945  130.708   5.2463  127.013   5.9146  144.339   11.361  194.056   4.5384  205.828   8.2193 -11.77216 9.389091 
1 1 1   13   11    7 o  221.033   4.6679  159.917   5.9305  154.731   6.7615  177.210   12.347  214.099   4.7026  227.966   8.0648 -13.86674 9.335718 
1 1 1   13   11    8 o   53.064   9.3623   9.5971   2.9595   9.0225   3.3905   11.436   6.0654   50.300   10.381   55.828   15.583 -5.527836 18.72461 
1 1 1   13   11    9 o  245.611   5.1854  204.173   7.9049  202.732   9.5001  207.418   14.252  244.776   5.7792  246.447   8.6114 -1.670090 10.37088 
1 1 1   13   11   10 o   58.698   7.4400   13.087   2.5970   14.883   3.1800   9.4922   4.4997   66.186   7.1544   51.209   13.047 14.97731 14.87993 
1 1 1   13   11   11 o  116.416   4.1513   45.761   3.2396   49.785   4.7164   42.166   4.4574  121.261   5.7916  111.571   5.9489 9.689827 8.302548 
1 1 1   13   11   12 o  134.089   3.7693   61.210   3.3633   57.224   5.0075   64.485   4.5397  130.011   5.7352  138.167   4.8925 -8.155396 7.538502 
1 1 1   13   11   13 f   87.861   5.5415   26.348   3.2609   26.740   4.4704   25.902   4.7670   88.614   7.5120   87.108   8.1488 1.506126 11.08304 
1 1 1   13   11   14 o   38.098   8.6694   4.7646   2.4993   3.7593   3.2371   6.2483   3.9327   34.146   11.709   42.050   12.788 -7.903671 17.33887 
1 1 1   13   11   15 o  100.950   5.4882   34.805   3.7024   35.109   5.0078   34.439   5.4986  101.519   7.3453  100.380   8.1566 1.139725 10.97649 
1 1 1   13   11   16 o   28.286   7.9464   1.4352   2.3217   2.6962   3.1049  -0.1643   3.4967   30.830   11.369   25.741   11.105 5.089237 15.89279 
1 1 1   13   11   17 o   91.495   9.2586   28.856   5.6890   0.0000   0.0000   28.856   5.6890  ?   ?    91.495   9.2586      ?      ? 
1 1 1   13   11   18 o   30.919   12.821   1.2022   4.3654   0.0000   0.0000   1.2022   4.3654  ?   ?    30.919   12.821      ?      ? 
1 1 1   13   11   19 o   29.965   7.4312   2.7305   1.8469   2.0671   2.4465   3.6097   2.8164   27.185   10.079   32.744   10.923 -5.559771 14.86234 
1 1 1   13   11   20 o   45.268   7.4047   7.4358   2.1979   7.2147   2.9588   7.7080   3.2829   44.591   10.113   45.945   10.819 -1.354095 14.80935 
1 1 1   13   11   21 o  140.998   3.9249   67.719   3.7146   67.877   5.1742   67.550   5.3359  141.202   5.4564  140.794   5.6433 0.4084015 7.849813 
1 1 1   13   11   22 o   48.284   6.6000   8.4196   2.0612   8.1227   2.8483   8.7461   2.9867   47.387   9.2822   49.181   9.3852 -1.794022 13.20009 
1 1 1   13   12    0 o   16.638   10.991  -0.6690   3.1830   0.0000   0.0000  -0.6690   3.1830   16.638   10.991   16.638   10.991 -0.000000 0.000000 
1 1 1   13   12    1 o   67.043   5.5511   14.847   2.4377   10.908   3.1827   20.436   3.7914   56.542   8.3818   77.544   7.2805 -21.00253 11.10223 
1 1 1   13   12    2 o   55.338   6.9052   10.909   2.4601   13.018   3.3929   8.5721   3.5722   61.783   8.1773   48.894   11.129 12.88914 13.81036 
1 1 1   13   12    3 o  135.424   5.3597   63.696   4.2555   65.105   4.9675   59.809   8.2494  138.767   5.3304  132.082   9.3000 6.684540 10.71933 
1 1 1   13   12    4 o  199.546   5.0814  136.346   6.2503  137.816   7.5055  133.020   11.289  201.825   5.5375  197.266   8.5217 4.558533 10.16284 
1 1 1   13   12    5 o  117.218   4.3060   45.793   3.1161   44.656   3.7128   48.501   5.7314  114.997   4.8076  119.440   7.1452 -4.443092 8.612037 
1 1 1   13   12    6 o   89.693   6.1575   25.530   2.8140   24.551   3.0726   30.621   7.0087   85.223   5.3685   94.162   11.083 -8.938965 12.31505 
1 1 1   13   12    7 o   96.246   6.9292   36.231   3.1567   38.555   3.4835   25.558   7.4641  106.870   4.8537   85.623   12.981 21.24719 13.85845 
1 1 1   13   12    8 o  109.418   5.6701   40.026   3.4092   39.452   3.8319   42.207   7.4672  108.037   5.2814  110.798   10.035 -2.760963 11.34020 
1 1 1   13   12    9 o   63.374   8.9734   15.440   3.0819   16.363   3.4876   12.150   6.5837   69.324   7.4911   57.424   16.309 11.89954 17.94688 
1 1 1   13   12   10 o   84.634   6.7699   24.636   3.3519   24.673   3.8891   24.529   6.6098   85.229   6.7946   84.039   11.711 1.190140 13.53971 
1 1 1   13   12   11 o  125.332   4.8808   53.397   4.1062   54.930   5.7835   51.839   5.8309  127.174   6.7718  123.491   7.0309 3.683891 9.761690 
1 1 1   13   12   12 o  157.847   5.3040   85.217   5.5862   88.618   7.5800   81.173   8.2645  161.456   6.9907  154.239   7.9787 7.217041 10.60797 
1 1 1   13   12   13 o   32.714   9.1075   1.5095   2.9192  -0.2571   3.6476   4.6567   4.8685   26.175   11.317   39.252   14.273 -13.07756 18.21491 
1 1 1   13   12   14 o  158.327   5.3993   85.381   5.7157   84.034   7.7034   87.030   8.5254  157.046   7.3040  159.607   7.9537 -2.560394 10.79859 
1 1 1   13   12   15 f  179.459   3.8964  109.123   4.6950  111.154   6.7197  107.185   6.5627  181.085   5.5255  177.833   5.4951 3.252594 7.792778 
1 1 1   13   12   16 f  126.259   4.1850   54.103   3.5475   55.368   5.0027   52.823   5.0313  127.763   5.8305  124.755   6.0053 3.008247 8.370078 
1 1 1   13   12   17 o   39.817   7.1150   5.9042   2.1913   8.9639   2.8455   1.4459   3.4349   51.037   8.3020   28.596   11.557 22.44150 14.22995 
1 1 1   13   12   18 o   88.224   6.3070   27.099   3.6370   27.761   4.6760   26.087   5.7865   89.912   7.7440   86.535   9.9570 3.377007 12.61396 
1 1 1   13   12   19 o   44.324   10.203   7.0885   3.4687   7.1439   5.2188   7.0446   4.6425   44.629   14.868   44.018   13.977 0.6112938 20.40602 
1 1 1   13   12   20 o   88.883   6.3617   28.903   3.2616   24.670   6.2709   30.472   3.8188   83.301   11.209   94.465   6.0195 -11.16440 12.72348 
1 1 1   13   12   21 o   82.463   4.6036   23.168   2.5388   21.424   3.4056   25.350   3.8089   79.022   6.4173   85.904   6.6023 -6.881844 9.207216 
1 1 1   13   13    0 o   84.484   7.9218   24.757   4.4038   0.0000   0.0000   24.757   4.4038   84.484   7.9218   84.484   7.9218 -0.000000 0.000000 
1 1 1   13   13    1 o   63.403   5.4729   13.390   2.3053   11.447   3.0170   16.115   3.5736   57.993   7.7465   68.812   7.7331 -10.81896 10.94574 
1 1 1   13   13    2 f   50.942   7.2340   9.0968   2.4263   6.8656   3.3537   11.547   3.5147   43.773   11.323   58.110   9.0062 -14.33690 14.46793 
1 1 1   13   13    3 o   50.591   7.3483   9.1578   2.3740   9.7046   3.0016   8.2443   3.8795   53.333   8.3804   47.849   12.073 5.484409 14.69667 
1 1 1   13   13    4 o  195.167   5.0636  127.863   6.0128  125.750   7.1039  133.202   11.291  192.838   5.4854  197.496   8.5131 -4.658295 10.12730 
1 1 1   13   13    5 o   71.041   4.7696   17.205   2.1003   17.321   2.5301   16.948   3.7668   71.580   5.2632   70.501   7.9558 1.078911 9.539158 
1 1 1   13   13    6 f  141.657   5.0389   66.572   3.8984   65.404   4.3681   71.144   8.6426  139.184   4.6731  144.130   8.9289 -4.945740 10.07787 
1 1 1   13   13    7 f  149.719   4.5284   79.599   4.0681   84.703   4.8696   67.807   7.4015  158.409   4.5774  141.029   7.8148 17.37993 9.056730 
1 1 1   13   13    8 o   89.192   6.2538   26.853   2.8039   26.660   3.0725   27.816   6.8562   88.811   5.1515   89.574   11.398 -0.7636108 12.50768 
1 1 1   13   13    9 o  129.242   5.1433   57.061   4.4430   53.756   6.4837   59.987   6.1004  125.600   7.6866  132.883   6.8359 -7.283195 10.28660 
1 1 1   13   13   10 o   96.622   8.2784   31.895   5.3717   31.895   5.3717   0.0000   0.0000   96.622   8.2784  ?   ?       ?      ? 
1 1 1   13   13   11 o   32.814   12.000   3.1166   3.4483   3.1166   3.4483   0.0000   0.0000   32.814   12.000  ?   ?       ?      ? 
1 1 1   13   13   12 o  154.740   5.3148   81.893   5.5051   86.979   7.6607   76.461   7.9164  159.839   7.1367  149.641   7.8775 10.19839 10.62951 
1 1 1   13   13   13 o   85.518   6.1231   25.262   3.2330   25.520   3.8888   24.686   5.8175   86.604   6.6862   84.431   10.260 2.172470 12.24622 
1 1 1   13   13   14 o   92.162   4.6158   28.464   2.8300   25.847   3.7047   32.130   4.3852   87.190   6.3270   97.134   6.7224 -9.944527 9.231562 
1 1 1   13   13   15 o   41.571   7.3364   5.7342   1.9215   4.8666   2.2976   7.7526   3.5045   36.882   9.2831   46.260   11.363 -9.377769 14.67277 
1 1 1   13   13   16 o  101.945   4.5417   35.206   3.0959   40.099   4.5825   31.098   4.1991  108.447   6.2920   95.443   6.5512 13.00428 9.083346 
1 1 1   13   13   17 o   66.283   5.2217   15.087   2.3194   15.950   3.2486   14.190   3.3127   68.274   7.0851   64.293   7.6724 3.980568 10.44341 
1 1 1   13   13   18 o   93.738   4.2879   30.064   2.6861   26.685   3.7976   33.447   3.7999   88.368   6.3992   99.109   5.7091 -10.74092 8.575744 
1 1 1   13   13   19 o   49.020   10.175   9.0341   3.5528   9.8114   5.3378   8.4159   4.7604   50.737   14.770   47.303   14.000 3.433949 20.35065 
1 1 1   13   13   20 f  125.761   6.3284   55.362   5.3377   56.195   7.7735   54.619   7.3423  126.540   9.1474  124.983   8.7476 1.556465 12.65686 
1 1 1   13   14    0 o  160.475   5.8147   87.177   6.2478   0.0000   0.0000   87.177   6.2478  160.475   5.8147  160.475   5.8147 -0.000000 0.000000 
1 1 1   13   14    1 o   94.922   4.6112   30.543   2.9229   26.341   4.0472   35.124   4.2256   88.055   6.8441  101.789   6.1815 -13.73494 9.222383 
1 1 1   13   14    2 o  155.607   3.9670   81.581   4.1363   75.657   5.6383   88.486   6.0867  149.516   5.6153  161.699   5.6051 -12.18250 7.934014 
1 1 1   13   14    3 o   60.381   9.0092   13.360   3.1852   13.816   3.6979   12.051   6.2699   63.551   8.6645   57.210   15.798 6.340919 18.01838 
1 1 1   13   14    4 o  150.161   5.0778   73.349   4.4207   70.269   5.0513   83.427   9.1370  144.172   5.2172  156.151   8.7130 -11.97958 10.15550 
1 1 1   13   14    5 o   85.346   6.4141   22.480   2.9731   20.923   3.2907   29.400   6.9361   78.556   6.2376   92.136   11.210 -13.58012 12.82826 
1 1 1   13   14    6 f  173.326   4.8217  100.716   4.5846   99.743   5.1545  104.401   10.030  171.920   4.4645  174.732   8.5478 -2.812057 9.643443 
1 1 1   13   14    7 o   30.830   11.012   2.8568   2.8829   2.8568   2.8829   0.0000   0.0000   30.830   11.012  ?   ?       ?      ? 
1 1 1   13   14    8 o  138.676   5.8269   65.144   5.4266   65.144   5.4266   0.0000   0.0000  138.676   5.8269  ?   ?       ?      ? 
1 1 1   13   14    9 o  100.308   11.222   34.920   7.5594   34.920   7.5594   0.0000   0.0000  100.308   11.222  ?   ?       ?      ? 
1 1 1   13   14   10 o  219.283   7.5286  163.987   11.087  163.987   11.087   0.0000   0.0000  219.283   7.5286  ?   ?       ?      ? 
1 1 1   13   14   11 o   83.638   8.7101   24.026   4.8924   24.026   4.8924   0.0000   0.0000   83.638   8.7101  ?   ?       ?      ? 
1 1 1   13   14   12 o  193.430   3.9156  126.773   5.0813  119.075   7.0996  134.858   7.2759  187.378   5.6418  199.483   5.4311 -12.10469 7.831140 
1 1 1   13   14   13 o   24.108   6.9706   0.7348   1.8103   1.3784   2.5082   0.0350   2.6155   25.519   10.019   22.697   9.6940 2.822119 13.94122 
1 1 1   13   14   14 o   64.219   5.7171   14.022   2.4466   11.856   3.2848   16.720   3.6665   58.665   8.3375   69.773   7.8249 -11.10746 11.43425 
1 1 1   13   14   15 o  137.577   4.1605   64.400   3.8430   65.994   5.4340   62.806   5.4358  139.302   5.8086  135.851   5.9581 3.450989 8.320934 
1 1 1   13   14   16 o   79.536   4.8897   21.539   2.6036   20.246   3.5159   23.109   3.8742   76.931   6.8053   82.141   7.0230 -5.210472 9.779352 
1 1 1   13   14   17 o  122.690   4.0975   51.294   3.3701   51.047   4.6245   51.574   4.9213  122.428   5.6245  122.952   5.9601 -0.5240021 8.194986 
1 1 1   13   14   18 o  144.157   3.9594   70.836   3.8261   70.562   5.2503   71.146   5.5872  143.924   5.4320  144.389   5.7619 -0.4654846 7.918700 
1 1 1   13   14   19 o   29.371   7.3666   2.7102   1.9396   4.0140   2.4033   0.2749   3.2847   33.360   9.9641   25.383   10.853 7.977156 14.73321 
1 1 1   13   15    0 o   20.543   12.877   0.8553   3.6821   0.0000   0.0000   0.8553   3.6821   20.543   12.877   20.543   12.877 -0.000000 0.000000 
1 1 1   13   15    1 o  191.310   3.9628  123.851   5.0895  119.200   7.1390  128.657   7.2577  187.642   5.6652  194.977   5.5427 -7.335358 7.925673 
1 1 1   13   15    2 o   66.906   5.7418   16.329   2.3798   12.021   3.8869   18.912   3.0100   59.109   9.7917   74.704   5.9997 -15.59452 11.48361 
1 1 1   13   15    3 o   82.264   7.9268   27.086   3.1924   29.453   3.6102   18.596   6.8366   93.255   5.7645   71.273   14.768 21.98231 15.85360 
1 1 1   13   15    4 o   75.537   8.4769   21.428   3.4342   22.555   3.9439   17.894   6.9844   81.404   7.2142   69.671   15.342 11.73325 16.95387 
1 1 1   13   15    5 f  195.287   5.4501  129.069   7.1478  129.069   7.1478   0.0000   0.0000  195.287   5.4501  ?   ?       ?      ? 
1 1 1   13   15    6 o   97.674   6.1129   32.359   4.0098   32.359   4.0098   0.0000   0.0000   97.674   6.1129  ?   ?       ?      ? 
1 1 1   13   15    7 o  110.587   7.0420   41.631   5.2299   41.631   5.2299   0.0000   0.0000  110.587   7.0420  ?   ?       ?      ? 
1 1 1   13   15    8 o   58.691   11.295   12.364   4.2902   12.364   4.2902   0.0000   0.0000   58.691   11.295  ?   ?       ?      ? 
1 1 1   13   15    9 o  130.669   7.2433   58.280   6.3562   58.280   6.3562   0.0000   0.0000  130.669   7.2433  ?   ?       ?      ? 
1 1 1   13   15   10 o  143.489   5.6362   69.807   5.4312   69.807   5.4312   0.0000   0.0000  143.489   5.6362  ?   ?       ?      ? 
1 1 1   13   15   11 o   35.118   9.1183   3.7632   2.7082   4.6845   3.1001   0.7949   5.5647   36.626   11.393   33.611   14.240 3.014740 18.23660 
1 1 1   13   15   12 o  120.919   5.9351   52.153   4.1924   54.196   4.9127   46.680   8.0421  126.247   5.7944  115.592   10.360 10.65515 11.87017 
1 1 1   13   15   13 o   44.578   7.3738   7.3244   2.1869   8.7753   2.9940   5.6649   3.2020   49.563   9.3376   39.594   11.415 9.968224 14.74756 
1 1 1   13   15   14 o   30.016   7.5308   2.8372   1.9477   3.7790   2.3712   0.8836   3.4151   32.742   9.9239   27.290   11.330 5.452013 15.06168 
1 1 1   13   15   15 o  115.986   4.2090   45.772   3.2726   49.804   4.7407   42.101   4.5232  120.889   5.8394  111.083   6.0632 9.805756 8.417927 
1 1 1   13   15   16 o  116.363   4.0025   46.120   3.0943   45.894   4.0848   46.423   4.7399  116.155   5.2364  116.570   6.0546 -0.4150848 8.004933 
1 1 1   13   15   17 o   90.198   4.6142   28.271   2.7582   31.272   3.7564   24.761   4.0631   95.650   5.8479   84.747   7.1391 10.90302 9.228416 
1 1 1   13   15   18 o   55.693   5.6708   10.745   2.0983   10.420   2.7560   11.192   3.2365   54.825   7.4854   56.560   8.5207 -1.734516 11.34165 
1 1 1   13   16    0 o   48.101   16.158   10.241   4.6615   0.0000   0.0000   10.241   4.6615   48.101   16.158   48.101   16.158 -0.000000 0.000000 
1 1 1   13   16    1 o   53.251   12.728   10.339   4.4900   10.339   4.4900   0.0000   0.0000   53.251   12.728  ?   ?       ?      ? 
1 1 1   13   16    2 o  139.012   5.0748   65.793   4.7348   67.913   6.8427   63.845   6.5585  141.146   7.2188  136.878   7.1348 4.268600 10.14968 
1 1 1   13   16    3 o   66.298   10.028   15.204   4.4648   15.204   4.4648   0.0000   0.0000   66.298   10.028  ?   ?       ?      ? 
1 1 1   13   16    4 o   41.849   12.841   6.2318   3.9537   6.2318   3.9537   0.0000   0.0000   41.849   12.841  ?   ?       ?      ? 
1 1 1   13   16    5 o  100.384   7.8093   34.487   5.2646   34.487   5.2646   0.0000   0.0000  100.384   7.8093  ?   ?       ?      ? 
1 1 1   13   16    6 f   53.021   11.750   10.199   4.0737   10.199   4.0737   0.0000   0.0000   53.021   11.750  ?   ?       ?      ? 
1 1 1   13   16    7 f  198.988   7.1351  134.977   9.5350  134.977   9.5350   0.0000   0.0000  198.988   7.1351  ?   ?       ?      ? 
1 1 1   13   16    8 o  184.463   5.5242  115.322   6.8434  115.322   6.8434   0.0000   0.0000  184.463   5.5242  ?   ?       ?      ? 
1 1 1   13   16    9 o   65.505   8.3390   13.127   2.9875   11.508   3.3278   19.856   6.7821   57.785   8.5752   73.224   14.305 -15.43868 16.67804 
1 1 1   13   16   10 o   56.570   9.2815   12.355   3.0196   12.993   3.4019   9.9847   6.5559   61.393   8.2510   51.746   16.629 9.647778 18.56302 
1 1 1   13   16   11 o   93.240   5.2471   28.530   3.1478   25.684   3.8538   34.236   5.4564   86.745   6.6154   99.735   8.1464 -12.98978 10.49417 
1 1 1   13   16   12 o   53.009   8.8922   9.6822   2.5735   9.4024   2.8378   10.978   6.1061   52.231   8.0903   53.787   15.838 -1.556355 17.78437 
1 1 1   13   16   13 o   76.672   6.9976   20.187   2.9866   19.870   3.3778   21.324   6.3937   76.197   6.6008   77.147   12.341 -0.9501343 13.99516 
1 1 1   13   16   14 o   67.719   5.4599   15.828   2.4717   15.795   3.3398   15.868   3.6752   67.729   7.3425   67.708   8.0826 0.2103424E-01 10.91979 
1 1 1   13   16   15 o  118.316   4.1449   47.802   3.2917   46.954   4.5663   48.720   4.7493  117.245   5.7993  119.386   5.9236 -2.141426 8.289789 
1 1 1   13   16   16 o  126.776   3.9757   54.977   3.3823   56.418   4.7370   53.477   4.8310  128.525   5.4881  125.026   5.7537 3.499687 7.951386 
1 1 1   13   17    0 o   96.137   8.4788   32.077   5.3762   0.0000   0.0000   32.077   5.3762   96.137   8.4788   96.137   8.4788 -0.000000 0.000000 
1 1 1   13   17    1 o   98.452   6.1042   33.402   4.0177   36.538   5.6373   30.165   5.7276  103.289   8.1268   93.614   9.1103 9.674736 12.20833 
1 1 1   13   17    2 o   86.659   5.8229   25.687   3.3832   27.857   4.9009   23.713   4.6760   90.177   8.0927   83.141   8.3746 7.035812 11.64582 
1 1 1   13   17    3 o   78.870   8.5615   21.378   4.5348   21.378   4.5348   0.0000   0.0000   78.870   8.5615  ?   ?       ?      ? 
1 1 1   13   17    4 o   92.398   8.0261   29.301   4.9803   29.301   4.9803   0.0000   0.0000   92.398   8.0261  ?   ?       ?      ? 
1 1 1   13   17    5 o   61.754   11.511   13.813   4.5982   13.813   4.5982   0.0000   0.0000   61.754   11.511  ?   ?       ?      ? 
1 1 1   13   17    6 o   57.225   8.3499   7.9735   2.7160   5.1651   2.9970   20.879   6.4246   37.896   11.078   76.554   12.496 -38.65770 16.69970 
1 1 1   13   17    7 o  112.591   5.9645   45.405   3.7432   46.901   4.2870   40.604   7.6789  117.521   5.4318  107.662   10.621 9.859428 11.92899 
1 1 1   13   17    8 o   51.325   9.4472   9.3912   2.8268   9.2278   3.1632   10.039   6.2992   50.777   9.6285   51.872   16.257 -1.094799 18.89433 
1 1 1   13   17    9 o  118.681   5.5127   46.135   3.8588   43.771   4.4423   53.401   7.7886  113.404   5.8329  123.958   9.3560 -10.55459 11.02535 
1 1 1   13   17   10 o   36.386   9.7795   3.5580   2.9100   3.2737   3.3234   4.4921   6.0247   32.587   11.801   40.184   15.598 -7.597244 19.55890 
1 1 1   13   17   11 o   84.007   6.5484   23.480   3.0129   22.676   3.3711   26.674   6.7166   81.477   6.1609   86.538   11.557 -5.061241 13.09681 
1 1 1   13   17   12 o   46.053   7.0203   8.4839   2.1446   11.208   2.7350   4.1357   3.4556   57.078   7.1352   35.028   12.092 22.04938 14.04059 
1 1 1   13   17   13 o   21.993   6.8848  -0.6895   2.0130  -0.2317   2.7098  -1.2533   3.0070   22.294   9.6963   21.693   9.7768 0.6013031 13.76969 
1 1 1   13   17   14 o   21.003   6.4882  -0.3394   1.7431   0.3256   2.2844  -1.2662   2.6970   21.692   9.1534   20.315   9.1979 1.377188 12.97633 
1 1 1   13   18    0 o   44.093   15.029   8.6828   3.9922   0.0000   0.0000   8.6828   3.9922   44.093   15.029   44.093   15.029 -0.000000 0.000000 
1 1 1   13   18    1 o  101.448   5.5267   35.115   3.7499   32.738   5.0326   38.081   5.6227   97.657   7.6736  105.239   7.9557 -7.581917 11.05334 
1 1 1   13   18    2 o   73.241   6.4913   18.545   3.1883   17.739   4.3694   19.464   4.6630   71.563   9.0915   74.919   9.2678 -3.355530 12.98261 
1 1 1   13   18    3 o   46.476   9.5770   8.4621   3.1463   9.7960   3.6668   4.7380   6.1265   51.962   10.858   40.991   15.779 10.97116 19.15402 
1 1 1   13   18    4 o   55.316   9.8227   10.394   3.3187   9.0296   3.8623   14.244   6.4870   49.574   11.776   61.058   15.725 -11.48450 19.64538 
1 1 1   13   18    5 o   41.955   7.1886   6.1945   1.9379   5.6601   2.4058   7.1818   3.2703   39.609   9.2175   44.301   11.034 -4.692337 14.37714 
1 1 1   13   18    6 o  104.346   6.0136   37.393   3.5324   37.140   4.0194   38.253   7.4036  104.434   5.7309  104.258   10.574 0.1766663 12.02730 
1 1 1   13   18    7 o   26.635   8.3744  -0.8039   2.0278  -1.2213   2.1720   2.0308   5.6604   18.030   8.1989   35.239   14.605 -17.20946 16.74883 
1 1 1   13   18    8 f   97.616   5.8035   32.171   3.0505   31.619   3.4050   34.412   6.8664   96.423   5.2583   98.809   10.348 -2.386200 11.60708 
1 1 1   13   18    9 o   55.920   8.4782   10.735   2.1642   10.508   2.3087   12.372   6.2133   55.428   6.2022   56.412   15.781 -0.9831924 16.95633 
1 1 1   13   18   10 o  122.396   5.4604   53.861   3.4479   55.128   3.8384   48.572   7.8456  127.474   4.4837  117.319   9.9579 10.15486 10.92078 
1 1 1   13   18   11 o   63.171   7.5089   12.226   2.2095   11.359   2.3699   17.990   6.1100   57.566   6.1302   68.775   13.710 -11.20905 15.01787 
1 1 1   13   18   12 o   33.171   8.0630   4.0165   2.0971   4.9507   2.2750  -1.2663   5.4098   36.806   9.2225   29.536   13.229 7.269587 16.12609 
1 1 1   13   19    0 o   44.607   11.892   8.1177   3.0783   0.0000   0.0000   8.1177   3.0783   44.607   11.892   44.607   11.892 -0.000000 0.000000 
1 1 1   13   19    1 o  152.311   3.8176   78.977   3.9044   77.503   5.5275   80.443   5.5158  150.871   5.4554  153.750   5.3419 -2.878571 7.635292 
1 1 1   13   19    2 f   79.159   4.7104   21.722   2.4380   22.645   3.1518   20.347   3.8469   81.482   5.7598   76.837   7.4550 4.645058 9.420877 
1 1 1   13   19    3 o   39.819   11.453   5.8106   3.2268   5.8106   3.2268   0.0000   0.0000   39.819   11.453  ?   ?       ?      ? 
1 1 1   13   19    4 o  133.687   5.5833   60.925   5.0127   60.925   5.0127   0.0000   0.0000  133.687   5.5833  ?   ?       ?      ? 
1 1 1   13   19    5 o   69.962   7.3041   16.875   3.4318   16.875   3.4318   0.0000   0.0000   69.962   7.3041  ?   ?       ?      ? 
1 1 1   13   19    6 o   68.771   6.8914   16.275   3.1828   16.275   3.1828   0.0000   0.0000   68.771   6.8914  ?   ?       ?      ? 
1 1 1   13   19    7 o   55.703   6.6940   10.675   2.5041   10.675   2.5041   0.0000   0.0000   55.703   6.6940  ?   ?       ?      ? 
1 1 1   13   19    8 f   95.799   4.8367   31.229   3.1117   31.229   3.1117   0.0000   0.0000   95.799   4.8367  ?   ?       ?      ? 
1 1 1   13   20    0 o   57.390   6.8083   11.656   2.5268   0.0000   0.0000   11.656   2.5268   57.390   6.8083   57.390   6.8083 -0.000000 0.000000 
1 1 1   13   20    1 o   82.646   4.7506   23.593   2.6281   24.497   3.6213   22.588   3.8201   84.424   6.3872   80.869   7.0340 3.554153 9.501222 
1 1 1   13   20    2 o   37.195   7.7186   5.0928   2.2357   7.3869   2.9855   2.1638   3.3734   44.778   10.161   29.613   11.622 15.16544 15.43719 
1 1 1   14    0    0 o  124.705   8.1593   53.036   6.7662   0.0000   0.0000   53.036   6.7662  124.705   8.1593  124.705   8.1593 -0.000000 0.000000 
1 1 1   14    0    1 o   23.445   10.003   1.2298   3.0483  -1.2233   4.3111   3.6825   4.3108   18.940   12.603   27.951   15.536 -0.000000 0.000000 
1 1 1   14    0    2 o   87.792   6.9214   27.008   3.9503   28.624   5.6766   25.490   5.5006   90.502   9.5858   85.083   9.9867 -0.000000 0.000000 
1 1 1   14    0    3 o  108.003   6.0813   40.130   4.3407   37.606   6.0712   42.769   6.2084  104.404   8.8030  111.603   8.3927 -0.000000 0.000000 
1 1 1   14    0    4 o  226.196   5.6780  173.190   8.5703  193.439   12.350  154.379   11.903  239.064   7.7102  213.328   8.3374 -0.000000 0.000000 
1 1 1   14    0    5 o   78.844   10.487   22.129   5.2782   0.0000   0.0000   22.129   5.2782   78.844   10.487   78.844   10.487 -0.000000 0.000000 
1 1 1   14    0    6 o  125.130   8.0395   53.520   6.6919   0.0000   0.0000   53.520   6.6919  125.130   8.0395  125.130   8.0395 -0.000000 0.000000 
1 1 1   14    0    7 f  113.730   5.9083   44.429   4.4480   47.763   6.3421   41.201   6.2401  118.077   8.0849  109.383   8.6178 -0.000000 0.000000 
1 1 1   14    0    8 o   24.419   10.242   1.9037   3.0364   3.8398   4.3098  -0.0044   4.2785   28.299   15.604   20.538   13.269 -0.000000 0.000000 
1 1 1   14    0    9 o   18.285   12.276  -1.6085   4.2537   0.0000   0.0000  -1.6085   4.2537   18.285   12.276   18.285   12.276 -0.000000 0.000000 
1 1 1   14    0   10 o   26.816   14.047   3.5855   3.3308   0.0000   0.0000   3.5855   3.3308   26.816   14.047   26.816   14.047 -0.000000 0.000000 
1 1 1   14    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   14 o  148.279   8.7565   75.229   8.6501   75.229   8.6501   0.0000   0.0000  148.279   8.7565  148.279   8.7565 -0.000000 0.000000 
1 1 1   14    0   15 o   30.287   11.434   4.0774   2.8182   5.9464   5.6453   3.4569   3.2525   34.249   18.192   26.325   13.856 -0.000000 0.000000 
1 1 1   14    0   16 o  141.645   5.9834   69.146   5.5850   64.891   8.3583   72.578   7.5068  137.411   9.1505  145.878   7.7118 -0.000000 0.000000 
1 1 1   14    0   17 o   34.323   11.823   6.0184   3.3797   3.9961   5.2009   7.4965   4.4464   29.469   16.795   39.178   16.646 -0.000000 0.000000 
1 1 1   14    0   18 o   23.195   9.5540   2.0603   2.0896   2.9501   4.5127   1.8174   2.3576   26.333   15.367   20.056   11.356 -0.000000 0.000000 
1 1 1   14    0   19 o   77.651   7.9059   21.663   3.8602   23.646   5.7344   20.020   5.2201   81.082   11.126   74.221   11.235 -0.000000 0.000000 
1 1 1   14    0   20 o  253.291   5.9932  218.570   10.166  215.428   14.470  221.632   14.286  251.438   8.5921  255.144   8.3576 -0.000000 0.000000 
1 1 1   14    0   21 o   23.820   10.728  -0.7799   3.9578   3.8776   5.9035  -4.5822   5.3340   29.764   17.481   17.876   12.442 -0.000000 0.000000 
1 1 1   14    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   24 o   41.789   11.822   8.6663   3.2924   7.3986   5.1457   9.5449   4.2840   37.443   17.866   46.135   15.486 -0.000000 0.000000 
1 1 1   14    0   25 o   21.502   9.5567   0.8114   3.0123  -1.6763   4.8032   2.4241   3.8673   19.207   12.940   23.797   14.067 -0.000000 0.000000 
1 1 1   14    1    0 o   16.837   10.978  -0.2798   3.0216   0.0000   0.0000  -0.2798   3.0216   16.837   10.978   16.837   10.978 -0.000000 0.000000 
1 1 1   14    1    1 o  197.584   3.8816  131.872   5.1460  137.636   7.2553  126.038   7.2999  201.958   5.3494  193.211   5.6259 8.746475 7.763151 
1 1 1   14    1    2 o  205.409   3.8677  142.387   5.3351  144.511   7.5847  140.307   7.5058  206.927   5.4579  203.891   5.4816 3.036270 7.735429 
1 1 1   14    1    3 o  222.375   3.9631  166.905   5.9182  164.747   8.3369  169.097   8.4028  220.923   5.6192  223.826   5.5901 -2.903427 7.926171 
1 1 1   14    1    4 o  165.419   5.4781   92.723   6.0835   95.832   8.7335   89.792   8.4790  168.113   7.7356  162.724   7.7589 5.389145 10.95626 
1 1 1   14    1    5 o  202.522   7.8094  139.130   10.621   0.0000   0.0000  139.130   10.621  ?   ?   202.522   7.8094      ?      ? 
1 1 1   14    1    6 o  104.915   8.7085   37.466   6.1358   0.0000   0.0000   37.466   6.1358  ?   ?   104.915   8.7085      ?      ? 
1 1 1   14    1    7 o  224.714   5.5976  171.647   8.4474  171.097   11.960  172.195   11.933  224.348   7.9380  225.081   7.8945 -0.7333984 11.19530 
1 1 1   14    1    8 o  101.054   5.4165   35.739   3.4519   31.453   5.8039   38.085   4.2939   95.998   9.0025  106.110   6.0256 -10.11211 10.83295 
1 1 1   14    1    9 o   96.258   4.8088   31.526   3.0844   36.331   4.3899   26.842   4.3345  103.591   6.3101   88.925   7.2582 14.66644 9.617609 
1 1 1   14    1   10 o  107.326   4.5506   39.093   3.2737   36.758   4.6657   41.358   4.5945  104.128   6.6720  110.524   6.1900 -6.396683 9.101188 
1 1 1   14    1   11 o   66.672   5.1462   15.765   2.1102   13.311   3.6708   16.976   2.5790   62.460   8.7511   70.884   5.4176 -8.424019 10.29235 
1 1 1   14    1   12 o   78.316   5.6959   20.819   2.9829   18.268   4.1029   23.678   4.3444   73.205   8.3456   83.428   7.7540 -10.22256 11.39187 
1 1 1   14    1   13 o  128.540   3.9790   55.832   3.4257   50.399   4.7510   61.715   4.9442  122.005   5.7985  135.074   5.4504 -13.06867 7.957994 
1 1 1   14    1   14 o  118.876   4.5489   47.890   3.6300   49.833   5.1670   45.997   5.1008  121.271   6.3444  116.481   6.5206 4.790047 9.097784 
1 1 1   14    1   15 o  112.320   5.4211   42.371   3.9620   45.393   6.5550   40.631   4.9733  115.254   8.4688  109.385   6.7700 5.868584 10.84221 
1 1 1   14    1   16 o  158.021   4.7819   83.406   4.8666   89.702   8.2602   80.059   6.0228  162.284   7.5792  153.757   5.8327 8.526825 9.563724 
1 1 1   14    1   17 o  108.890   6.3270   40.990   4.5772   44.104   6.2021   37.266   6.7830  113.662   8.1252  104.118   9.7007 9.543854 12.65393 
1 1 1   14    1   18 o  167.485   5.5854   95.784   6.2795   98.864   8.8697   92.689   8.8916  170.233   7.7584  164.736   8.0371 5.496582 11.17080 
1 1 1   14    1   19 o  132.458   5.9050   59.980   5.2401   58.276   7.1274   61.984   7.7305  130.484   8.1336  134.433   8.5627 -3.948975 11.80994 
1 1 1   14    1   20 o  137.447   4.9973   62.563   4.2256   59.962   5.0045   69.022   7.8868  132.996   5.6031  141.898   8.2763 -8.901245 9.994573 
1 1 1   14    1   21 o   35.282   10.088   2.4099   3.7400   3.7778   4.8437   0.3903   5.8854   36.944   14.076   33.620   14.455 3.323963 20.17646 
1 1 1   14    1   22 o   51.097   10.737   9.7824   4.0334   11.872   5.5377   7.4212   5.8864   56.209   14.555   45.986   15.788 10.22268 21.47350 
1 1 1   14    1   23 f  122.740   10.022   52.844   8.2609   52.844   8.2609   0.0000   0.0000  122.740   10.022  ?   ?       ?      ? 
1 1 1   14    1   24 o  104.425   5.9868   38.150   4.1708   41.883   5.8019   34.158   5.9999  109.995   7.8542   98.854   9.0377 11.14106 11.97365 
1 1 1   14    1   25 o   73.139   5.0573   18.733   2.4492   20.925   3.3447   16.199   3.5963   78.027   6.3830   68.251   7.8461 9.775322 10.11451 
1 1 1   14    2    0 o  129.930   8.2184   57.682   7.1054   0.0000   0.0000   57.682   7.1054  129.930   8.2184  129.930   8.2184 -0.000000 0.000000 
1 1 1   14    2    1 o  202.576   5.5411  139.205   7.5379  140.382   10.737  138.061   10.585  203.414   7.8594  201.737   7.8132 1.676453 11.08228 
1 1 1   14    2    2 o   90.974   6.5760   28.114   4.0084   30.936   5.8206   25.569   5.5281   95.333   9.0915   86.615   9.5036 8.717903 13.15196 
1 1 1   14    2    3 o   98.612   6.3498   32.865   4.1911   36.218   6.2311   30.095   5.6637  103.172   8.9932   94.052   8.9668 9.120529 12.69965 
1 1 1   14    2    4 o  110.370   5.2080   40.710   3.7196   39.250   4.6360   43.347   6.2318  107.751   6.4067  112.990   8.2126 -5.239662 10.41602 
1 1 1   14    2    5 o   49.869   9.4161   8.8500   3.2264   7.5738   4.4510   10.263   4.6834   46.278   13.492   53.460   13.138 -7.181892 18.83228 
1 1 1   14    2    6 o   49.021   7.9341   8.1720   2.1428   8.0485   2.3822   8.6957   4.9042   48.715   7.2816   49.327   14.099 -0.6110458 15.86815 
1 1 1   14    2    7 o  132.116   5.2288   56.968   4.1379   54.377   4.8088   64.358   8.1221  126.852   5.6448  137.381   8.8034 -10.52894 10.45769 
1 1 1   14    2    8 o   57.136   6.0607   10.329   2.1803   7.7224   2.6759   15.478   3.7607   46.851   8.8286   67.422   8.3057 -20.57109 12.12141 
1 1 1   14    2    9 f   90.324   4.9573   27.745   2.9980   25.467   4.2620   29.976   4.2179   86.603   7.3280   94.045   6.6783 -7.442337 9.914637 
1 1 1   14    2   10 o  162.903   4.0001   89.727   4.3761   89.744   6.1726   89.709   6.2049  162.922   5.6415  162.885   5.6723 0.3717041E-01 8.000141 
1 1 1   14    2   11 o  156.073   4.0608   82.360   4.2556   80.529   6.0099   84.201   6.0269  154.323   5.7989  157.823   5.6863 -3.499603 8.121625 
1 1 1   14    2   12 o  115.667   4.4463   45.289   3.4523   43.599   4.8058   47.092   4.9624  113.435   6.3085  117.898   6.2675 -4.463196 8.892593 
1 1 1   14    2   13 o  106.973   4.7565   38.770   3.4135   36.660   4.7103   41.103   4.9536  103.911   6.7499  110.036   6.7034 -6.125008 9.512987 
1 1 1   14    2   14 f  173.272   4.1304  101.593   4.8062  101.892   6.8218  101.299   6.7725  173.522   5.8540  173.022   5.8285 0.5001373 8.260822 
1 1 1   14    2   15 f   27.866   7.7296   1.6499   2.0614   1.7163   3.3538   1.6097   2.6134   29.166   11.543   26.566   10.284 2.600149 15.45911 
1 1 1   14    2   16 o   30.502   8.2494   2.2703   2.3703   2.8549   3.3245   1.6658   3.3804   31.873   11.763   29.131   11.569 2.742371 16.49886 
1 1 1   14    2   17 o  147.596   4.0207   73.747   3.9852   73.234   5.6061   74.270   5.6664  147.080   5.6756  148.113   5.6966 -1.032745 8.041395 
1 1 1   14    2   18 f   75.118   5.3529   19.263   2.6879   16.990   3.7668   21.622   3.8368   70.538   7.9516   79.698   7.1684 -9.160248 10.70582 
1 1 1   14    2   19 o   64.604   5.3706   14.587   2.2467   12.848   3.5633   15.734   2.8946   61.167   8.6744   68.041   6.3346 -6.873837 10.74121 
1 1 1   14    2   20 o  119.444   6.1714   48.854   4.9388   53.799   7.1787   44.411   6.8052  125.224   8.5363  113.665   8.9150 11.55891 12.34283 
1 1 1   14    2   21 o   70.040   9.3474   17.846   4.2148   16.077   5.6198   20.120   6.3720   66.064   13.129   74.016   13.308 -7.952362 18.69473 
1 1 1   14    2   22 o   92.282   7.4673   29.633   4.6052   28.007   6.1568   31.699   6.9384   89.540   10.239   95.025   10.873 -5.484299 14.93463 
1 1 1   14    2   23 o   53.320   9.8293   10.800   3.4937   11.129   4.4162   10.250   5.7116   54.771   12.306   51.870   15.330 2.900227 19.65850 
1 1 1   14    2   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3    0 o  216.546   5.7078  158.206   8.2876   0.0000   0.0000  158.206   8.2876  216.546   5.7078  216.546   5.7078 -0.000000 0.000000 
1 1 1   14    3    1 o   56.241   7.5924   11.449   2.7477   14.061   3.7118   8.2819   4.0868   64.322   8.5927   48.160   12.520 16.16190 15.18488 
1 1 1   14    3    2 o  246.297   4.1107  204.755   6.7980  199.393   9.5201  210.335   9.7105  243.003   5.8336  249.591   5.7932 -6.588150 8.221465 
1 1 1   14    3    3 o  119.070   4.3877   47.819   3.5046   46.019   4.8177   49.843   5.1073  116.701   6.1472  121.438   6.2625 -4.737495 8.775322 
1 1 1   14    3    4 o  148.726   5.2770   76.502   4.8223   78.917   5.8087   71.146   8.6501  152.881   5.6576  144.570   8.9095 8.311340 10.55403 
1 1 1   14    3    5 o   90.381   6.1606   26.390   3.1726   25.205   3.5939   30.574   6.7530   86.330   6.1989   94.433   10.648 -8.102249 12.32128 
1 1 1   14    3    6 o   96.079   5.9164   29.424   3.3988   27.261   3.9249   35.910   6.7955   89.727   6.5135  102.430   9.8788 -12.70217 11.83285 
1 1 1   14    3    7 o   57.774   7.4642   11.398   2.6700   10.885   3.2475   12.468   4.6902   56.519   8.5558   59.028   12.234 -2.508663 14.92850 
1 1 1   14    3    8 o  126.177   4.0163   53.827   3.4000   53.540   4.9104   54.092   4.7124  125.834   5.8107  126.520   5.5461 -0.6860275 8.032614 
1 1 1   14    3    9 o  108.048   4.4143   39.577   3.1986   41.648   4.5002   37.464   4.5472  110.936   6.0404  105.161   6.4388 5.775085 8.828629 
1 1 1   14    3   10 o  100.135   4.6767   34.076   3.1014   41.631   4.4766   27.103   4.3008  110.918   6.0098   89.351   7.1673 21.56731 9.353448 
1 1 1   14    3   11 o  179.580   4.0211  108.987   4.8390   99.585   6.7572  118.884   6.9329  171.594   5.8637  187.565   5.5039 -15.97090 8.042137 
1 1 1   14    3   12 o   57.244   6.9353   11.415   2.6123   11.038   3.6665   11.804   3.7229   55.831   10.153   58.657   9.4508 -2.826225 13.87064 
1 1 1   14    3   13 o  119.851   4.3424   48.656   3.4932   46.504   4.9096   50.862   4.9712  117.150   6.2404  122.552   6.0402 -5.401535 8.684801 
1 1 1   14    3   14 o  122.286   4.3339   50.707   3.5463   56.236   5.0574   45.359   4.9740  128.899   5.8423  115.673   6.4030 13.22626 8.667790 
1 1 1   14    3   15 o   88.132   5.2960   26.052   3.1105   22.550   4.1273   30.655   4.7324   81.369   7.5529   94.894   7.4260 -13.52410 10.59205 
1 1 1   14    3   16 o   26.437   7.8134   0.3818   2.3447  -0.6550   3.2237   1.5461   3.4165   23.904   10.482   28.970   11.590 -5.066584 15.62678 
1 1 1   14    3   17 o  119.964   4.3154   48.928   3.4640   53.311   4.8753   44.459   4.9228  125.463   5.7863  114.465   6.4039 10.99783 8.630808 
1 1 1   14    3   18 o   40.671   7.9726   5.9180   2.2683   6.7816   3.2015   5.0477   3.2141   43.410   10.976   37.932   11.567 5.477833 15.94528 
1 1 1   14    3   19 o   46.503   9.3091   7.5533   3.0073   6.0914   3.8636   9.8008   4.7904   41.388   12.693   51.619   13.621 -10.23099 18.61812 
1 1 1   14    3   20 o   85.082   7.2425   25.199   4.1132   22.577   5.9004   27.678   5.7370   80.581   10.903   89.582   9.5360 -9.000816 14.48508 
1 1 1   14    3   21 o   50.801   10.623   9.4331   3.8742   7.7614   5.1351   11.642   5.9026   46.162   14.704   55.441   15.336 -9.278530 21.24672 
1 1 1   14    3   22 o  121.963   4.2530   50.525   3.4785   53.869   5.0785   47.570   4.7742  125.753   6.0135  118.172   6.0158 7.580963 8.505988 
1 1 1   14    3   23 o   67.127   5.7698   15.480   2.5841   14.650   3.4298   16.571   3.9301   65.136   7.8407   69.117   8.4668 -3.981117 11.53960 
1 1 1   14    3   24 o   65.753   5.7169   15.028   2.4971   17.968   3.6068   12.321   3.4607   72.101   7.4487   59.405   8.6745 12.69593 11.43373 
1 1 1   14    4    0 o  114.088   6.9941   44.376   5.3126   0.0000   0.0000   44.376   5.3126  114.088   6.9941  114.088   6.9941 -0.000000 0.000000 
1 1 1   14    4    1 o  118.990   4.3996   47.747   3.5117   45.308   4.8333   50.474   5.1110  115.779   6.2162  122.200   6.2279 -6.420845 8.799283 
1 1 1   14    4    2 o   63.166   6.5027   13.533   2.7517   12.684   3.7359   14.539   4.0682   61.019   9.1168   65.313   9.2749 -4.294086 13.00532 
1 1 1   14    4    3 o  125.788   4.3601   53.611   3.6712   55.147   5.0382   51.871   5.3606  127.754   5.8722  123.822   6.4465 3.931717 8.720119 
1 1 1   14    4    4 o  202.670   5.0045  136.588   6.4513  131.265   7.8714  147.481   11.260  197.052   5.9481  208.288   8.0498 -11.23595 10.00892 
1 1 1   14    4    5 o  200.320   5.0977  137.883   6.3410  140.887   7.6801  131.449   11.239  204.199   5.6004  196.441   8.5194 7.757095 10.19533 
1 1 1   14    4    6 o   50.827   9.0247   9.6030   2.8515   10.326   3.2664   7.2887   5.8461   55.020   8.8402   46.634   15.736 8.385426 18.04947 
1 1 1   14    4    7 o  158.419   5.0161   84.812   4.8378   84.363   5.7331   85.924   9.0157  158.033   5.4019  158.805   8.4536 -0.7719269 10.03217 
1 1 1   14    4    8 o   85.445   4.9371   24.765   2.8291   26.537   4.0406   23.061   3.9625   88.465   6.8011   82.425   7.1585 6.040894 9.874179 
1 1 1   14    4    9 o  173.275   3.9417  101.455   4.5793  109.548   6.5562   93.745   6.3990  180.051   5.4221  166.499   5.7228 13.55247 7.883456 
1 1 1   14    4   10 o   43.756   7.5716   6.7508   2.1932   7.6105   3.3453   6.1028   2.9045   46.138   10.959   41.374   10.450 4.763695 15.14317 
1 1 1   14    4   11 o   64.750   6.1693   14.359   2.6740   13.168   3.8059   15.520   3.7577   62.039   9.1348   67.461   8.2943 -5.422600 12.33854 
1 1 1   14    4   12 o   99.587   4.6526   33.678   3.1087   35.353   4.3965   32.003   4.3962  102.091   6.4125   97.083   6.7428 5.008255 9.305151 
1 1 1   14    4   13 o  181.825   4.0215  111.814   4.9102  109.913   6.9093  113.755   6.9795  180.259   5.7075  183.391   5.6669 -3.132980 8.042982 
1 1 1   14    4   14 o   29.055   8.2074   1.4750   2.4565   2.4758   3.3689   0.3389   3.5895   31.032   11.760   27.077   11.452 3.955145 16.41484 
1 1 1   14    4   15 o  172.327   4.1057  100.547   4.7471  100.335   6.5703  100.779   6.8662  172.167   5.6825  172.487   5.9275 -0.3197937 8.211338 
1 1 1   14    4   16 o   92.733   4.6470   29.175   2.8870   29.396   4.2399   28.984   3.9420   93.027   6.7866   92.439   6.3499 0.5881882 9.294044 
1 1 1   14    4   17 o  144.459   4.1128   70.721   3.9856   71.266   5.5209   70.127   5.7597  145.073   5.6667  143.845   5.9622 1.228256 8.225584 
1 1 1   14    4   18 o  158.310   5.6557   85.597   6.0100   89.348   8.6317   82.067   8.3730  161.690   7.9491  154.929   8.0474 6.761520 11.31144 
1 1 1   14    4   19 o   54.329   9.3318   10.883   3.3959   12.748   4.7742   8.9725   4.8313   59.204   12.405   49.454   13.945 9.749977 18.66356 
1 1 1   14    4   20 o   81.993   7.2762   22.923   3.9428   29.489   5.9890   17.901   5.2379   92.330   9.6588   71.655   10.885 20.67419 14.55234 
1 1 1   14    4   21 o   79.719   4.8888   20.947   2.5677   17.686   3.2702   26.189   4.1463   71.950   6.7678   87.489   7.0569 -15.53871 9.777680 
1 1 1   14    4   22 o  100.566   4.6420   34.623   3.1298   35.704   4.3487   33.462   4.5082  102.259   6.3323   98.873   6.7894 3.385941 9.284072 
1 1 1   14    4   23 o   58.234   6.7353   12.050   2.5080   8.6666   3.4292   15.941   3.6774   48.612   10.786   67.856   8.0698 -19.24448 13.47065 
1 1 1   14    4   24 o   69.721   5.5914   17.070   2.5860   18.668   3.5158   15.187   3.8170   73.536   7.1193   65.906   8.6239 7.629326 11.18287 
1 1 1   14    5    0 o   13.714   9.7341  -5.0281   3.7959   0.0000   0.0000  -5.0281   3.7959   13.714   9.7341   13.714   9.7341 -0.000000 0.000000 
1 1 1   14    5    1 o   97.166   4.7888   31.795   3.1156   29.131   4.2257   34.967   4.6120   92.731   6.7854  101.600   6.7593 -8.868607 9.577593 
1 1 1   14    5    2 o   57.616   7.3638   12.151   2.6913   15.820   3.6778   7.9214   3.9488   68.210   8.0288   47.022   12.347 21.18776 14.72761 
1 1 1   14    5    3 o  138.722   3.8166   65.019   3.5531   65.743   4.9482   64.249   5.1050  139.537   5.2804  137.908   5.5120 1.629227 7.633180 
1 1 1   14    5    4 o  150.679   4.6517   76.569   4.5800   75.475   5.8202   78.348   7.4222  149.417   5.8002  151.940   7.2739 -2.523224 9.303348 
1 1 1   14    5    5 o   47.149   9.5362   8.2137   3.0200   8.9882   3.5140   6.0254   5.9067   50.239   10.741   44.060   15.760 6.178696 19.07232 
1 1 1   14    5    6 o  224.250   4.9568  165.470   6.9009  157.712   8.2201  183.990   12.701  216.005   5.6666  232.495   8.1345 -16.48991 9.913652 
1 1 1   14    5    7 o  103.684   5.7157   35.314   3.5606   33.810   4.1486   39.519   6.9377   99.937   6.1814  107.431   9.6160 -7.494476 11.43139 
1 1 1   14    5    8 f   71.169   7.9859   18.409   3.2144   19.169   3.7652   16.367   6.1726   75.105   7.4650   67.234   14.120 7.870949 15.97189 
1 1 1   14    5    9 o   32.784   8.1081   1.7897   2.5321   6.5216   3.8514  -1.8124   3.3603   42.929   12.561   22.638   10.257 20.29137 16.21627 
1 1 1   14    5   10 f   36.121   8.3057   4.3867   2.3124   4.7314   3.2566   4.0362   3.2839   37.132   11.697   35.111   11.794 2.020466 16.61135 
1 1 1   14    5   11 o  230.507   4.0537  179.866   6.2748  182.293   8.8927  177.460   8.8554  232.064   5.7060  228.950   5.7594 3.114624 8.107306 
1 1 1   14    5   12 o   92.357   4.9344   28.979   3.0565   27.185   4.3100   30.794   4.3352   89.451   7.1746   95.264   6.7762 -5.813103 9.868749 
1 1 1   14    5   13 o  120.640   4.4085   49.345   3.5697   51.008   5.0324   47.662   5.0643  122.708   6.1067  118.572   6.3599 4.136353 8.817006 
1 1 1   14    5   14 o   36.981   8.4938   4.5549   2.4304   3.6108   3.3220   5.6422   3.5651   33.900   11.848   40.062   12.174 -6.162182 16.98762 
1 1 1   14    5   15 o   73.213   5.8002   18.246   2.8475   17.100   3.9073   19.543   4.1582   70.766   8.2217   75.660   8.1836 -4.893555 11.60034 
1 1 1   14    5   16 o   22.854   7.2868  -1.7027   2.3601  -2.4263   3.1845  -0.8210   3.5152   20.969   9.6802   24.739   10.894 -3.770109 14.57361 
1 1 1   14    5   17 o   79.909   7.3388   21.269   3.8485   18.527   4.8522   25.920   6.3188   73.327   9.8534   86.491   10.879 -13.16418 14.67767 
1 1 1   14    5   18 o  162.443   5.5286   90.269   6.0264   90.733   8.3702   89.769   8.6836  162.940   7.6492  161.946   7.9843 0.9943695 11.05712 
1 1 1   14    5   19 o   95.594   6.7286   31.669   4.2956   29.382   6.2543   33.712   5.9101   92.148   10.106   99.039   8.8858 -6.890793 13.45724 
1 1 1   14    5   20 o   51.364   7.5256   9.5312   2.5094   10.012   3.6271   9.0893   3.4754   52.637   10.627   50.091   10.659 2.546658 15.05113 
1 1 1   14    5   21 o   88.345   4.9771   26.724   2.9498   27.955   4.1565   25.476   4.1871   90.440   6.8434   86.250   7.2287 4.190201 9.954213 
1 1 1   14    5   22 o   52.425   5.7075   9.0694   1.9514   11.346   3.2734   7.8145   2.4305   57.214   8.5193   47.635   7.5975 9.578793 11.41494 
1 1 1   14    5   23 o   99.645   4.2681   33.706   2.8404   36.143   4.2972   31.816   3.7852  102.765   6.2266   96.526   5.8392 6.238304 8.536256 
1 1 1   14    5   24 o   66.425   5.8034   15.705   2.5192   19.211   3.5055   11.959   3.6229   74.593   6.9977   58.256   9.2601 16.33714 11.60673 
1 1 1   14    6    0 o  194.309   8.3360  128.363   10.832   0.0000   0.0000  128.363   10.832  194.309   8.3360  194.309   8.3360 -0.000000 0.000000 
1 1 1   14    6    1 o   51.340   10.288   8.5470   4.1633   2.3414   5.6858   15.720   6.1129   36.764   14.866   65.915   14.226 -29.15107 20.57601 
1 1 1   14    6    2 o   84.208   6.4139   23.930   3.0421   24.726   6.4054   23.699   3.4568   84.727   11.257   83.689   6.1505 1.038437 12.82788 
1 1 1   14    6    3 o   40.705   9.8450   5.3966   3.0984   4.6888   5.6215   5.7054   3.7134   40.910   15.256   40.501   12.448 0.4091263 19.68993 
1 1 1   14    6    4 o   87.631   8.5861   26.717   4.8217   34.748   7.1375   19.976   6.5395  100.570   10.568   74.692   13.535 25.87820 17.17219 
1 1 1   14    6    5 o  123.530   7.2989   51.816   6.0552   51.816   6.0552   0.0000   0.0000  123.530   7.2989  ?   ?       ?      ? 
1 1 1   14    6    6 o   77.541   7.9787   20.467   4.1548   20.467   4.1548   0.0000   0.0000   77.541   7.9787  ?   ?       ?      ? 
1 1 1   14    6    7 o  130.764   8.4481   58.297   7.4189   58.297   7.4189   0.0000   0.0000  130.764   8.4481  ?   ?       ?      ? 
1 1 1   14    6    8 o   65.331   6.2544   13.626   2.6077   11.775   3.1496   17.661   4.6501   58.830   7.9719   71.831   9.6395 -13.00118 12.50881 
1 1 1   14    6    9 o  158.878   4.0550   85.448   4.3228   88.104   6.0557   82.689   6.1728  161.426   5.5859  156.330   5.8796 5.096588 8.110010 
1 1 1   14    6   10 o   33.573   8.2731   3.5166   2.3149   4.3126   3.2060   2.6495   3.3460   35.741   11.641   31.405   11.759 4.335127 16.54627 
1 1 1   14    6   11 o  109.234   4.4904   40.501   3.2765   45.890   4.6820   35.330   4.5868  116.421   5.9884  102.047   6.6929 14.37379 8.980875 
1 1 1   14    6   12 o  118.905   4.3193   47.911   3.4472   49.146   4.8415   46.642   4.9094  120.480   5.9837  117.330   6.2306 3.150063 8.638616 
1 1 1   14    6   13 o   61.441   6.9531   13.267   2.7362   9.8556   3.7966   16.953   3.9469   52.439   11.125   70.443   8.3431 -18.00443 13.90612 
1 1 1   14    6   14 o  166.320   4.1212   93.636   4.6001   92.682   6.3762   94.671   6.6431  165.459   5.7383  167.182   5.9169 -1.722778 8.242388 
1 1 1   14    6   15 o   63.698   6.9356   14.336   2.8430   12.791   4.2816   15.555   3.8021   59.933   11.045   67.464   8.3920 -7.530975 13.87115 
1 1 1   14    6   16 o   38.015   9.8453   4.2801   3.3055   5.2172   4.3307   2.9722   5.1162   39.713   13.543   36.318   14.293 3.394993 19.69064 
1 1 1   14    6   17 o   87.302   7.2613   26.012   4.2067   20.993   5.6389   32.311   6.3172   77.796   10.793   96.808   9.7167 -19.01216 14.52260 
1 1 1   14    6   18 f   45.024   9.7091   7.1023   3.1646   6.1033   4.0994   8.5757   4.9785   41.585   13.127   48.463   14.309 -6.877842 19.41825 
1 1 1   14    6   19 o   31.979   7.9330   2.6408   2.2328   5.2986   3.3745   0.5712   2.9778   38.715   11.861   25.243   10.538 13.47199 15.86594 
1 1 1   14    6   20 o   50.359   6.7573   8.8845   2.2188   6.5148   2.9975   11.756   3.2999   42.340   10.574   58.379   8.4168 -16.03904 13.51452 
1 1 1   14    6   21 o   32.333   7.8118   3.1838   2.1863   5.2404   3.0357   0.9674   3.1513   38.107   11.152   26.560   10.942 11.54648 15.62362 
1 1 1   14    6   22 o   81.645   4.9762   22.806   2.7228   21.209   3.7153   24.658   4.0018   78.571   7.0411   84.720   7.0336 -6.148659 9.952336 
1 1 1   14    6   23 o   99.269   4.5884   33.778   3.0507   33.084   4.1470   34.597   4.5036   98.227   6.2866  100.311   6.6853 -2.084206 9.176803 
1 1 1   14    7    0 o  288.009   8.8069  281.576   16.998   0.0000   0.0000  281.576   16.998  288.009   8.8069  288.009   8.8069 -0.000000 0.000000 
1 1 1   14    7    1 o   73.857   9.4913   19.282   4.5999   21.381   6.6205   17.323   6.3958   78.501   12.558   69.213   14.235 9.288284 18.98264 
1 1 1   14    7    2 o  172.415   5.6558  102.978   6.4055  112.376   8.4865   90.535   9.7648  182.006   6.9430  162.824   8.9300 19.18265 11.31157 
1 1 1   14    7    3 o   43.803   11.082   5.9778   4.1304   5.7895   5.9347   6.1547   5.7521   43.565   15.771   44.041   15.574 -0.4756622 22.16475 
1 1 1   14    7    4 o   98.262   8.7267   33.526   5.0512   56.424   7.7825   16.859   6.6397  128.503   9.0181   68.022   14.943 60.48026 17.45343 
1 1 1   14    7    5 f  136.425   6.4907   63.782   5.9311   59.704   8.4927   67.665   8.2867  132.050   9.5767  140.799   8.7637 -8.749207 12.98135 
1 1 1   14    7    6 o  174.917   4.8782  103.996   5.4963  104.618   6.8765  102.896   9.1459  175.890   5.8215  173.944   7.8293 1.946823 9.756456 
1 1 1   14    7    7 o   65.599   9.7191   15.267   4.0816   14.086   5.2569   17.060   6.4767   62.609   12.931   68.589   14.513 -5.979702 19.43817 
1 1 1   14    7    8 o  229.385   6.0011  179.572   9.2399  187.743   13.202  171.726   12.937  234.544   8.3813  224.225   8.5911 10.31920 12.00223 
1 1 1   14    7    9 o   49.785   10.732   8.3650   4.2665   13.581   6.0487   3.2006   6.0190   60.793   14.925   38.777   15.426 22.01524 21.46471 
1 1 1   14    7   10 o  125.726   5.5856   52.422   4.2499   57.129   8.1347   50.655   4.9842  129.142   9.3796  122.309   6.0680 6.832481 11.17123 
1 1 1   14    7   11 o  156.572   4.0168   82.935   4.2231   81.240   5.9559   84.649   5.9890  154.954   5.7234  158.190   5.6375 -3.236206 8.033580 
1 1 1   14    7   12 o   86.018   5.3202   25.188   3.0718   25.478   4.4245   24.919   4.2681   86.480   7.6183   85.556   7.4283 0.9237976 10.64039 
1 1 1   14    7   13 o  112.235   4.4505   42.734   3.3470   39.121   4.6950   46.468   4.7728  107.370   6.5112  117.100   6.0691 -9.729568 8.901095 
1 1 1   14    7   14 o  106.085   6.2196   38.533   4.4298   37.498   6.2677   39.566   6.2616  104.632   8.9198  107.537   8.6703 -2.904839 12.43928 
1 1 1   14    7   15 o   71.684   7.7341   17.645   3.4501   10.736   4.5354   27.135   5.3154   54.390   12.655   88.978   8.8952 -34.58766 15.46816 
1 1 1   14    7   16 o   54.250   9.9853   10.174   3.3910   9.3342   3.9893   12.361   6.4377   50.777   11.905   57.722   16.034 -6.944389 19.97065 
1 1 1   14    7   17 o  157.758   5.0108   82.729   4.9657   79.012   5.9791   90.992   8.9153  152.585   5.8348  162.931   8.1478 -10.34546 10.02159 
1 1 1   14    7   18 o   41.912   6.7996   6.2419   1.8725   5.4780   2.5440   7.1451   2.7663   39.093   9.7288   44.731   9.5019 -5.638065 13.59912 
1 1 1   14    7   19 o   28.357   7.6827   1.9511   2.0677   1.1806   2.8806   2.7699   2.9697   26.174   10.582   30.541   11.141 -4.366518 15.36531 
1 1 1   14    7   20 o   78.194   5.2730   20.996   2.7518   20.712   4.1104   21.227   3.7044   77.617   7.8857   78.771   7.0025 -1.153313 10.54605 
1 1 1   14    7   21 o   60.814   5.7581   12.812   2.3320   14.912   3.3397   10.814   3.2577   65.810   7.5566   55.819   8.6903 9.991089 11.51627 
1 1 1   14    7   22 o   71.355   5.3377   18.409   2.3813   20.374   2.9833   14.958   3.9533   77.265   5.7494   65.445   8.9949 11.82027 10.67540 
1 1 1   14    7   23 o   89.028   4.5568   26.582   2.6101   25.032   3.2161   29.574   4.4674   85.574   5.5963   92.482   7.1929 -6.907310 9.113503 
1 1 1   14    8    0 o  390.367   10.119  518.297   26.487   0.0000   0.0000  518.297   26.487  390.367   10.119  390.367   10.119 -0.000000 0.000000 
1 1 1   14    8    1 o   49.697   11.238   8.4744   4.2771   10.694   6.2772   6.5505   5.8436   54.391   16.070   45.003   15.714 9.387886 22.47641 
1 1 1   14    8    2 o  147.315   6.3292   74.079   6.2606   75.577   8.9496   72.643   8.7611  148.771   8.9576  145.858   8.9440 2.912720 12.65841 
1 1 1   14    8    3 o  189.890   5.8538  122.812   7.4645  124.324   10.556  121.300   10.557  191.075   8.2265  188.705   8.3301 2.370682 11.70750 
1 1 1   14    8    4 o  209.432   6.1714  148.288   8.5122  192.758   12.684  111.851   11.482  238.034   7.9347  180.831   9.4544 57.20261 12.34280 
1 1 1   14    8    5 o  185.944   5.8076  117.360   7.2385  125.043   10.641  110.743   9.8757  191.569   8.2708  180.319   8.1552 11.25020 11.61523 
1 1 1   14    8    6 o   65.770   8.7026   15.375   3.4183   15.481   4.0686   15.119   6.3030   67.269   9.0061   64.272   14.894 2.997246 17.40514 
1 1 1   14    8    7 o  177.184   5.2982  107.869   5.9740  110.097   7.4008  103.702   10.121  180.240   6.1142  174.127   8.6546 6.113159 10.59645 
1 1 1   14    8    8 o  123.832   6.0857   51.039   4.9290   58.286   8.1315   46.831   6.1973  130.425   9.2836  117.238   7.8712 13.18674 12.17133 
1 1 1   14    8    9 o   46.722   11.358   7.2479   4.3184   6.5317   6.1189   7.9586   6.0954   45.256   16.057   48.187   16.069 -2.931541 22.71595 
1 1 1   14    8   10 o   33.436   9.9818  -2.1503   4.2504   4.7830   6.2702  -8.0449   5.7815   42.080   16.020   24.793   11.913 17.28632 19.96361 
1 1 1   14    8   11 o  191.270   6.2428  125.436   7.9820  110.842   11.201  140.494   11.378  179.757   9.2783  202.783   8.3548 -23.02600 12.48557 
1 1 1   14    8   12 o   48.291   9.6105   8.7371   2.9813   6.3901   6.3608   9.3978   3.3749   45.174   16.331   51.408   10.136 -6.234024 19.22101 
1 1 1   14    8   13 o   80.697   6.3149   22.212   3.4150   20.739   4.6539   23.929   5.0267   77.816   8.9054   83.578   8.9557 -5.762154 12.62976 
1 1 1   14    8   14 o  141.484   5.4188   68.467   5.1312   73.283   7.1609   63.385   7.3563  146.722   7.2674  136.247   8.0397 10.47487 10.83754 
1 1 1   14    8   15 o  227.506   5.7146  177.122   8.7197  184.545   12.217  169.413   12.449  232.496   7.8244  222.516   8.3310 9.980698 11.42920 
1 1 1   14    8   16 f  245.794   5.0098  201.274   7.8683  191.285   9.6297  221.340   13.648  237.342   6.0415  254.247   7.9934 -16.90471 10.01967 
1 1 1   14    8   17 o  163.530   4.0915   90.838   4.4840   97.120   6.3225   84.481   6.3604  169.289   5.5612  157.771   6.0029 11.51794 8.183014 
1 1 1   14    8   18 o  104.590   4.2111   37.113   2.9444   38.210   4.4044   36.227   3.9591  105.929   6.1913  103.250   5.7098 2.679070 8.422205 
1 1 1   14    8   19 f  115.396   3.8549   45.017   2.9773   42.953   4.0161   47.536   4.4362  112.504   5.3155  118.288   5.5845 -5.784149 7.709805 
1 1 1   14    8   20 o  174.468   3.9788  103.578   4.6608  100.508   6.5525  106.722   6.6309  171.831   5.6782  177.106   5.5750 -5.275818 7.957579 
1 1 1   14    8   21 o  109.269   4.3071   40.861   3.1370   47.391   4.5010   34.694   4.3745  117.893   5.6849  100.646   6.4720 17.24776 8.614255 
1 1 1   14    8   22 o   54.993   5.5750   10.623   2.0241   9.6883   3.0713   11.341   2.6912   52.633   8.6891   57.352   6.9871 -4.718548 11.14993 
1 1 1   14    9    0 o  114.466   6.3703   44.602   4.8623   0.0000   0.0000   44.602   4.8623  114.466   6.3703  114.466   6.3703 -0.000000 0.000000 
1 1 1   14    9    1 o   42.762   9.0713   6.7578   2.5553   7.4276   2.8353   3.8608   5.8966   45.748   9.5378   39.775   15.433 5.972645 18.14251 
1 1 1   14    9    2 o   63.936   9.0498   16.843   3.3860   19.780   4.0063   9.4993   6.3353   76.212   7.8275   51.660   16.320 24.55204 18.09964 
1 1 1   14    9    3 o  122.882   5.3429   51.476   3.7069   51.543   4.2274   51.253   7.7112  123.509   5.0966  122.254   9.3921 1.255043 10.68584 
1 1 1   14    9    4 f   33.910   8.9839   3.2600   2.7104   4.5113   3.0775  -1.0666   5.7227   36.188   11.367   31.632   13.916 4.555708 17.96779 
1 1 1   14    9    5 o  170.938   5.0067   95.580   5.2422   90.569   6.1742  108.523   9.9226  163.599   5.6196  178.277   8.2878 -14.67764 10.01333 
1 1 1   14    9    6 o   30.806   8.9348   1.6985   2.3631   1.9521   2.5768   0.3569   5.9268   27.430   10.309   34.182   14.596 -6.752447 17.86955 
1 1 1   14    9    7 o   91.622   4.7758   26.755   2.7761   23.623   3.3365   33.802   5.0046   83.542   5.9469   99.703   7.4743 -16.16094 9.551505 
1 1 1   14    9    8 o   70.256   8.3749   16.565   3.4084   15.652   3.9477   19.239   6.7558   67.675   8.6859   72.837   14.322 -5.161217 16.74986 
1 1 1   14    9    9 o  191.058   6.0909  124.799   7.8124  129.510   11.145  120.248   10.955  194.637   8.5262  187.479   8.7006 7.157578 12.18179 
1 1 1   14    9   10 o   41.154   11.152   4.4518   4.3140   4.8414   6.2275   4.0924   5.9816   42.058   15.976   40.249   15.564 1.809052 22.30440 
1 1 1   14    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   14 o   66.861   6.9043   15.480   3.0834   16.538   4.2520   14.306   4.4778   69.390   9.1244   64.331   10.364 5.059074 13.80861 
1 1 1   14    9   15 o  101.180   4.6051   34.855   3.1241   37.229   4.4284   32.503   4.4079  104.654   6.3009   97.705   6.7177 6.948814 9.210268 
1 1 1   14    9   16 o  111.373   4.3206   42.029   3.2223   46.702   4.6651   37.765   4.4562  117.319   5.9210  105.427   6.2939 11.89148 8.641263 
1 1 1   14    9   17 o   82.181   5.1347   22.965   2.8252   20.911   3.8341   25.405   4.1790   78.176   7.3029   86.186   7.2201 -8.009705 10.26948 
1 1 1   14    9   18 o  118.693   3.9579   48.148   3.1336   44.680   4.5974   51.158   4.2826  114.580   5.9746  122.806   5.1927 -8.225883 7.915828 
1 1 1   14    9   19 o  125.948   4.0531   53.983   3.4274   52.320   4.8106   55.696   4.8845  123.966   5.7783  127.931   5.6853 -3.965187 8.106262 
1 1 1   14    9   20 o   28.231   7.2479   1.6112   1.7817   4.3947   3.0904   0.2254   2.1806   35.362   11.422   21.099   8.9252 14.26330 14.49585 
1 1 1   14    9   21 o   47.783   5.8909   7.9835   1.8375   9.5154   2.7369   6.7264   2.4793   52.406   7.7765   43.160   8.8509 9.246532 11.78189 
1 1 1   14   10    0 o   39.742   14.671   7.2140   3.6279   0.0000   0.0000   7.2140   3.6279   39.742   14.671   39.742   14.671 -0.000000 0.000000 
1 1 1   14   10    1 o  151.554   4.0853   77.727   4.1577   77.872   5.8477   77.580   5.9126  151.704   5.7397  151.404   5.8150 0.3001251 8.170585 
1 1 1   14   10    2 o   66.807   5.2668   15.139   2.3566   15.690   3.4858   14.675   3.1982   67.902   7.6442   65.713   7.2471 2.189125 10.53351 
1 1 1   14   10    3 o  136.123   5.7788   68.227   4.6947   76.443   5.7083   51.054   8.2527  150.337   5.6539  121.908   10.080 28.42929 11.55761 
1 1 1   14   10    4 o  115.051   4.3441   43.708   3.2179   41.112   3.9659   48.711   5.5052  110.292   5.3543  119.809   6.8421 -9.516815 8.688111 
1 1 1   14   10    5 o  115.196   5.9290   45.006   4.1386   44.639   4.8874   45.937   7.7807  114.766   6.3412  115.626   10.020 -0.8593521 11.85810 
1 1 1   14   10    6 o   60.965   8.0372   11.156   2.5809   9.9886   2.8399   16.697   6.1857   54.142   7.8106   67.788   14.049 -13.64695 16.07430 
1 1 1   14   10    7 o   58.879   8.6808   14.173   2.1949   14.774   2.3320   9.5086   6.4963   66.104   5.2530   51.655   16.548 14.44859 17.36160 
1 1 1   14   10    8 o   57.721   8.6227   11.108   2.5120   10.767   2.7379   12.925   6.3148   56.256   7.2469   59.185   15.649 -2.928711 17.24535 
1 1 1   14   10    9 o   54.307   10.956   10.539   3.8580   10.539   3.8580   0.0000   0.0000   54.307   10.956  ?   ?       ?      ? 
1 1 1   14   10   10 o  218.972   7.7181  163.417   11.350  163.417   11.350   0.0000   0.0000  218.972   7.7181  ?   ?       ?      ? 
1 1 1   14   10   11 f  174.011   7.6152  103.192   8.8992  103.192   8.8992   0.0000   0.0000  174.011   7.6152  ?   ?       ?      ? 
1 1 1   14   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   13 o   87.417   8.9966   26.245   5.2816   26.245   5.2816   0.0000   0.0000   87.417   8.9966  ?   ?       ?      ? 
1 1 1   14   10   14 o   61.683   10.669   13.749   4.4886   19.837   6.7821   9.0047   5.9877   73.494   14.255   49.873   15.877 23.62109 21.33793 
1 1 1   14   10   15 o   69.627   9.1806   20.192   3.4288   12.439   6.9656   22.671   3.9391   57.709   16.894   81.545   7.1928 -23.83595 18.36127 
1 1 1   14   10   16 o   51.667   7.0497   9.7827   2.3929   15.535   3.4497   4.4486   3.3220   67.309   7.6315   36.025   11.855 31.28387 14.09935 
1 1 1   14   10   17 f   59.959   5.4297   11.857   2.1414   15.721   3.4208   9.3671   2.7460   67.703   7.5235   52.214   7.8310 15.48888 10.85949 
1 1 1   14   10   18 f   59.092   5.8034   12.536   2.1663   9.3392   3.1471   15.414   2.9864   51.041   9.5317   67.143   6.6229 -16.10228 11.60672 
1 1 1   14   10   19 o   48.620   6.5975   8.5059   2.0860   5.5161   2.8921   11.748   3.0115   38.880   10.727   58.360   7.6839 -19.47998 13.19499 
1 1 1   14   10   20 f   49.810   6.3464   8.7064   2.0070   9.2401   3.3127   8.3969   2.5226   50.345   10.149   49.274   7.6233 1.070980 12.69278 
1 1 1   14   10   21 o  104.579   4.0174   37.226   2.7959   38.740   4.2854   36.104   3.6892  106.309   6.0025  102.848   5.3412 3.461372 8.034785 
1 1 1   14   11    0 o   21.203   13.342   0.8216   3.9958   0.0000   0.0000   0.8216   3.9958   21.203   13.342   21.203   13.342 -0.000000 0.000000 
1 1 1   14   11    1 o   50.012   7.5012   8.6783   2.4126   7.3535   3.1149   10.665   3.8143   45.325   10.447   54.699   10.767 -9.374035 15.00241 
1 1 1   14   11    2 o   34.363   7.1861   3.8568   2.0034   0.8233   2.8973   6.6361   2.7732   25.605   10.514   43.121   9.7989 -17.51618 14.37213 
1 1 1   14   11    3 o   34.625   9.6786   1.8044   2.8594   0.8689   3.2380   5.1178   6.0939   26.909   11.090   42.340   15.866 -15.43100 19.35714 
1 1 1   14   11    4 o  115.702   4.7545   44.771   3.5946   42.621   4.5363   48.399   5.8931  112.154   6.0227  119.250   7.3586 -7.095879 9.509062 
1 1 1   14   11    5 o   31.437   9.2769   0.4295   2.5915  -0.2843   2.8624   3.6736   6.1024   23.127   10.012   39.747   15.621 -16.61990 18.55388 
1 1 1   14   11    6 o   91.927   5.2057   28.700   3.2045   28.005   4.3476   29.525   4.7417   90.751   7.1336   93.104   7.5835 -2.353912 10.41144 
1 1 1   14   11    7 o   76.787   7.0694   20.046   3.6455   20.046   3.6455   0.0000   0.0000   76.787   7.0694  ?   ?       ?      ? 
1 1 1   14   11    8 o   59.525   11.410   12.662   4.3951   12.662   4.3951   0.0000   0.0000   59.525   11.410  ?   ?       ?      ? 
1 1 1   14   11    9 o  114.843   7.4041   44.910   5.7104   44.910   5.7104   0.0000   0.0000  114.843   7.4041  ?   ?       ?      ? 
1 1 1   14   11   10 o   77.343   9.5426   20.571   4.9566   20.571   4.9566   0.0000   0.0000   77.343   9.5426  ?   ?       ?      ? 
1 1 1   14   11   11 o  147.435   5.2706   74.221   5.2097   70.346   7.4392   77.950   7.2979  143.574   7.7154  151.296   7.1826 -7.722092 10.54120 
1 1 1   14   11   12 o   24.101   7.4105  -0.3702   2.2337  -0.4400   3.2700  -0.3092   3.0585   24.392   10.630   23.809   10.328 0.5829468 14.82102 
1 1 1   14   11   13 o   68.417   14.708   17.329   6.5571   0.0000   0.0000   17.329   6.5571  ?   ?    68.417   14.708      ?      ? 
1 1 1   14   11   14 o   84.422   12.372   25.035   7.0143   0.0000   0.0000   25.035   7.0143  ?   ?    84.422   12.372      ?      ? 
1 1 1   14   11   15 o   37.218   12.089   4.8236   3.4584   0.0000   0.0000   4.8236   3.4584  ?   ?    37.218   12.089      ?      ? 
1 1 1   14   11   16 o  161.842   5.2322   85.516   5.0948   99.527   9.9802   80.577   5.9250  169.727   8.7558  153.958   5.7305 15.76848 10.46435 
1 1 1   14   11   17 o   71.451   5.5953   17.610   2.6812   17.192   3.8642   17.997   3.7233   70.577   8.1527   72.324   7.6657 -1.747101 11.19054 
1 1 1   14   11   18 o   80.584   5.1856   22.318   2.8011   24.281   4.0364   20.494   3.8904   84.046   7.1513   77.123   7.5113 6.923523 10.37119 
1 1 1   14   11   19 o   31.351   8.3243   2.6616   2.4455   1.1424   3.4950   4.1188   3.4230   27.847   11.503   34.854   12.035 -7.006874 16.64855 
1 1 1   14   11   20 o  115.118   4.2190   45.400   3.2610   46.013   4.6717   44.818   4.5541  115.861   6.0040  114.375   5.9290 1.486488 8.438096 
1 1 1   14   12    0 o   53.550   11.858   11.060   3.7285   0.0000   0.0000   11.060   3.7285   53.550   11.858   53.550   11.858 -0.000000 0.000000 
1 1 1   14   12    1 o  161.378   3.9042   87.849   4.1737   86.537   5.4522   89.706   6.4868  160.021   5.0734  162.734   5.9355 -2.712738 7.808322 
1 1 1   14   12    2 o   91.510   4.9503   28.444   3.0411   27.747   4.2302   29.189   4.3748   90.356   6.9713   92.664   7.0300 -2.308693 9.900518 
1 1 1   14   12    3 o  149.933   5.7708   76.113   5.8106   76.113   5.8106   0.0000   0.0000  149.933   5.7708  ?   ?       ?      ? 
1 1 1   14   12    4 f  104.118   5.7203   36.700   3.9998   36.700   3.9998   0.0000   0.0000  104.118   5.7203  ?   ?       ?      ? 
1 1 1   14   12    5 o   89.662   8.0910   27.441   4.8719   27.441   4.8719   0.0000   0.0000   89.662   8.0910  ?   ?       ?      ? 
1 1 1   14   12    6 o   53.961   10.365   10.359   3.6195   10.359   3.6195   0.0000   0.0000   53.961   10.365  ?   ?       ?      ? 
1 1 1   14   12    7 o   96.618   8.2305   31.901   5.3405   31.901   5.3405   0.0000   0.0000   96.618   8.2305  ?   ?       ?      ? 
1 1 1   14   12    8 o   91.909   9.5267   29.053   5.8802   29.053   5.8802   0.0000   0.0000   91.909   9.5267  ?   ?       ?      ? 
1 1 1   14   12    9 o   99.057   8.1724   33.555   5.4366   33.555   5.4366   0.0000   0.0000   99.057   8.1724  ?   ?       ?      ? 
1 1 1   14   12   10 o   96.239   6.4644   30.081   3.8670   27.424   4.5788   36.692   7.2215   89.603   7.6092  102.875   10.453 -13.27186 12.92889 
1 1 1   14   12   11 o  161.174   5.6372   91.206   5.5443   94.676   6.6628   83.393   9.9974  166.988   5.9412  155.360   9.5820 11.62869 11.27444 
1 1 1   14   12   12 o  124.124   4.4804   52.284   3.7281   51.311   5.1016   53.399   5.4614  122.922   6.1799  125.326   6.4889 -2.403717 8.960845 
1 1 1   14   12   13 o  115.675   4.3876   45.542   3.4071   46.669   4.7948   44.393   4.8421  117.147   6.0947  114.202   6.3135 2.944809 8.775239 
1 1 1   14   12   14 o  125.118   5.6791   52.955   4.4572   51.324   5.3783   56.530   7.9643  122.617   6.5313  127.620   9.2925 -5.003159 11.35824 
1 1 1   14   12   15 o   88.912   8.7002   29.033   4.8955   21.926   7.0854   35.525   6.7718   76.885   14.247  100.938   9.9898 -24.05217 17.40035 
1 1 1   14   12   16 o   95.676   7.9201   33.478   4.8886   26.826   7.4993   38.394   6.4466   86.305   12.939  105.046   9.1382 -18.74063 15.84029 
1 1 1   14   12   17 o   91.867   7.4360   29.012   4.4989   34.017   7.2806   25.920   5.7221   97.851   11.079   85.883   9.9210 11.96793 14.87204 
1 1 1   14   12   18 o  105.759   4.3982   38.314   3.1235   37.877   4.3817   38.766   4.4538  105.151   6.2050  106.367   6.2349 -1.215912 8.796378 
1 1 1   14   12   19 o   23.952   7.2462   0.1865   2.0644  -0.0370   2.7878   0.4579   3.0720   22.931   9.9038   24.974   10.580 -2.043230 14.49245 
1 1 1   14   13    0 o  133.870   7.6024   61.203   6.7843   0.0000   0.0000   61.203   6.7843  133.870   7.6024  133.870   7.6024 -0.000000 0.000000 
1 1 1   14   13    1 o   72.719   8.1268   19.014   3.7734   14.849   5.4715   22.793   5.2108   64.010   13.168   81.429   9.5286 -17.41988 16.25360 
1 1 1   14   13    2 o   72.438   8.2863   18.176   4.0189   17.302   5.4327   19.232   5.9727   70.578   11.462   74.299   11.970 -3.721481 16.57264 
1 1 1   14   13    3 o  175.766   7.6743  105.349   9.0588  105.349   9.0588   0.0000   0.0000  175.766   7.6743  ?   ?       ?      ? 
1 1 1   14   13    4 o   37.120   14.217   3.5682   4.9569   3.5682   4.9569   0.0000   0.0000   37.120   14.217  ?   ?       ?      ? 
1 1 1   14   13    5 o  166.454   7.6501   94.509   8.5517   94.509   8.5517   0.0000   0.0000  166.454   7.6501  ?   ?       ?      ? 
1 1 1   14   13    6 o   55.250   13.565   11.174   4.9963   11.174   4.9963   0.0000   0.0000   55.250   13.565  ?   ?       ?      ? 
1 1 1   14   13    7 o   65.268   12.527   15.395   5.2911   15.395   5.2911   0.0000   0.0000   65.268   12.527  ?   ?       ?      ? 
1 1 1   14   13    8 o  120.222   5.9270   49.646   4.3147   49.723   5.1071   49.454   8.0645  120.947   6.2877  119.497   10.049 1.449394 11.85408 
1 1 1   14   13    9 o  173.688   5.2346  102.359   5.5096  101.468   6.5060  104.619   10.359  172.987   5.6003  174.389   8.8454 -1.402786 10.46923 
1 1 1   14   13   10 o  101.756   5.2151   35.852   3.5081   39.966   4.7601   30.961   5.1902  108.414   6.5380   95.098   8.1268 13.31609 10.43026 
1 1 1   14   13   11 o  131.772   5.4412   58.402   4.3497   57.009   5.1224   62.004   8.2360  129.541   5.8880  134.003   9.1519 -4.461670 10.88235 
1 1 1   14   13   12 o   53.495   9.1825   10.043   2.7952   9.8390   3.1179   10.880   6.3092   53.347   8.7028   53.643   16.172 -0.2957726 18.36491 
1 1 1   14   13   13 o   59.578   7.2073   12.534   2.8028   10.690   3.8655   14.577   4.0698   54.329   10.972   64.827   9.3482 -10.49871 14.41469 
1 1 1   14   13   14 o  119.865   4.4223   49.076   3.5537   48.065   5.1465   49.998   4.9130  118.619   6.4605  121.110   6.0404 -2.491447 8.844506 
1 1 1   14   13   15 o  102.376   4.5821   35.571   3.1296   33.486   4.1501   38.320   4.7652   98.995   6.2424  105.757   6.7094 -6.761917 9.164243 
1 1 1   14   13   16 f   67.339   9.6735   17.878   4.1949   12.332   6.5221   21.791   5.4785   56.159   16.321   78.519   10.390 -22.35975 19.34690 
1 1 1   14   13   17 o  106.720   7.1399   39.012   5.0193   47.900   8.1242   33.525   6.3832  116.030   10.426   97.410   9.7576 18.61922 14.27982 
1 1 1   14   14    0 f  205.076   7.8309  143.092   10.749   0.0000   0.0000  143.092   10.749  205.076   7.8309  205.076   7.8309 -0.000000 0.000000 
1 1 1   14   14    1 o  113.330   5.9470   43.961   4.5231   45.981   6.5364   42.105   6.2654  115.826   8.4031  110.833   8.4176 4.992546 11.89404 
1 1 1   14   14    2 o   24.581   7.8216  -1.6815   2.7085  -1.2470   3.9190  -2.0788   3.7475   25.495   11.350   23.666   10.765 1.829416 15.64326 
1 1 1   14   14    3 o   88.933   8.6200   27.160   5.1483   27.160   5.1483   0.0000   0.0000   88.933   8.6200  ?   ?       ?      ? 
1 1 1   14   14    4 o  103.482   8.6970   36.808   6.0441   36.808   6.0441   0.0000   0.0000  103.482   8.6970  ?   ?       ?      ? 
1 1 1   14   14    5 o   44.842   13.981   7.1976   4.6656   7.1976   4.6656   0.0000   0.0000   44.842   13.981  ?   ?       ?      ? 
1 1 1   14   14    6 o  116.769   5.8693   45.710   4.0576   44.565   4.7070   49.019   8.0054  114.544   6.1189  118.994   10.018 -4.450485 11.73857 
1 1 1   14   14    7 o  152.917   5.2726   80.405   4.8224   81.150   5.6738   78.468   9.1530  154.776   5.4586  151.057   9.0226 3.718781 10.54529 
1 1 1   14   14    8 o   93.641   6.5059   31.467   3.2118   32.315   3.6011   28.169   7.1016   97.637   5.4919   89.646   11.796 7.991257 13.01182 
1 1 1   14   14    9 o  124.268   5.4259   49.852   3.7668   47.496   4.2312   58.850   8.2693  118.307   5.3255  130.229   9.4551 -11.92271 10.85175 
1 1 1   14   14   10 o   71.210   8.3920   19.600   2.8401   20.337   3.1289   16.154   6.7683   77.278   6.0290   65.143   15.664 12.13523 16.78391 
1 1 1   14   14   11 o   64.666   7.0638   14.786   2.8815   14.875   3.6372   14.636   4.7219   65.718   8.2412   63.614   11.475 2.104378 14.12762 
1 1 1   14   14   12 o   33.401   9.4438   2.5846   2.8915   2.9901   3.2976   1.2358   6.0146   31.819   11.720   34.983   14.812 -3.163742 18.88769 
1 1 1   14   14   13 o   66.648   6.4206   15.362   2.8640   13.876   3.8830   17.135   4.2411   63.116   9.1609   70.181   8.9984 -7.064812 12.84114 
1 1 1   14   14   14 o   44.365   8.0449   7.2654   2.4116   7.8439   3.4450   6.7097   3.3769   46.099   11.231   42.630   11.521 3.468395 16.08972 
1 1 1   14   14   15 o   94.535   4.5966   30.705   2.9142   32.283   4.1002   29.094   4.1427   97.057   6.2905   92.013   6.7042 5.044052 9.193281 
1 1 1   14   14   16 o   45.008   7.6403   7.3118   2.2922   5.5059   3.0309   9.7250   3.5036   38.608   11.099   51.408   10.503 -12.80017 15.28062 
1 1 1   14   15    0 o   48.189   14.180   9.7481   3.9879   0.0000   0.0000   9.7481   3.9879   48.189   14.180   48.189   14.180 -0.000000 0.000000 
1 1 1   14   15    1 o  153.196   4.7260   80.680   4.7537   75.607   7.4196   84.213   6.1913  148.833   7.4231  157.559   5.8512 -8.725998 9.451959 
1 1 1   14   15    2 f   47.978   7.0535   8.2554   2.1968   7.7968   3.1696   8.6793   3.0476   46.567   10.398   49.389   9.5335 -2.822174 14.10703 
1 1 1   14   15    3 o  157.027   4.0710   83.820   4.2823   77.492   6.0810   90.045   6.0315  151.069   5.9939  162.985   5.5105 -11.91603 8.141972 
1 1 1   14   15    4 o  127.641   5.7926   55.203   4.4898   54.240   5.2995   57.652   8.4516  126.277   6.2491  129.004   9.7553 -2.727722 11.58520 
1 1 1   14   15    5 o  156.863   5.4796   85.342   5.2053   86.617   6.1837   82.242   9.6427  159.644   5.7677  154.082   9.3187 5.562469 10.95918 
1 1 1   14   15    6 o  159.045   5.1265   84.983   4.4192   83.824   4.9450   89.580   9.8489  157.331   4.6801  160.760   9.1226 -3.428192 10.25303 
1 1 1   14   15    7 o  292.608   5.2942  292.706   8.8014  291.819   10.058  295.608   18.183  293.324   5.1060  291.892   9.2759 1.432068 10.58839 
1 1 1   14   15    8 o   81.695   8.3170   27.781   3.1345   30.076   3.4896   18.195   7.1317   94.101   5.5218   69.289   15.691 24.81260 16.63398 
1 1 1   14   15    9 o   48.216   9.0771   8.9621   2.7550   9.6933   3.0892   6.1198   6.0903   52.947   8.6879   43.485   15.940 9.461033 18.15427 
1 1 1   14   15   10 o  104.556   6.0168   36.235   3.4174   35.149   3.8145   40.650   7.6919  101.641   5.5883  107.470   10.657 -5.829048 12.03365 
1 1 1   14   15   11 f   92.706   6.3110   27.239   3.4905   24.451   4.0098   35.961   7.0915   84.384   7.0757  101.027   10.452 -16.64259 12.62198 
1 1 1   14   15   12 o   72.464   8.2334   18.582   3.4637   18.063   4.0495   19.999   6.6858   72.146   8.3579   72.783   14.188 -0.6372681 16.46684 
1 1 1   14   15   13 o   53.904   9.3845   10.767   3.0723   10.570   3.5657   11.335   6.0533   53.901   10.225   53.906   15.740 -0.4856110E-02 18.76896 
1 1 1   14   15   14 o   35.401   6.7778   4.7652   1.8674   7.1402   2.4124   1.2139   2.9498   44.589   8.3633   26.214   10.668 18.37449 13.55569 
1 1 1   14   16    0 f   58.429   9.8058   12.563   3.5221   0.0000   0.0000   12.563   3.5221   58.429   9.8058   58.429   9.8058 -0.000000 0.000000 
1 1 1   14   16    1 o  108.863   4.5769   40.552   3.3348   38.193   4.8212   42.715   4.6176  105.733   6.7897  111.992   6.1395 -6.259163 9.153866 
1 1 1   14   16    2 o  174.863   3.9906  103.738   4.6825   99.174   6.4719  108.751   6.7831  170.835   5.6411  178.892   5.6460 -8.057190 7.981178 
1 1 1   14   16    3 o  127.018   4.4291   54.971   3.7760   52.541   5.3047   57.467   5.3760  124.143   6.3628  129.893   6.1629 -5.750122 8.858127 
1 1 1   14   16    4 o   52.813   9.2279   11.420   3.2078   13.344   3.7326   5.9849   6.2739   62.095   8.9508   43.531   16.140 18.56468 18.45587 
1 1 1   14   16    5 o  169.514   5.2447   97.521   5.3446   96.198   6.2733  101.025   10.207  168.234   5.5525  170.793   8.8992 -2.558945 10.48930 
1 1 1   14   16    6 f   32.639   7.8573   3.0141   2.1733   1.0209   2.8780   5.6588   3.3152   25.750   10.515   39.528   11.678 -13.77888 15.71465 
1 1 1   14   16    7 o   58.128   9.1362   13.033   2.7982   13.460   3.0810   11.021   6.6864   62.587   7.3301   53.668   16.738 8.918846 18.27231 
1 1 1   14   16    8 o  149.187   5.2050   73.888   4.1615   72.168   4.6292   81.133   9.4999  145.868   4.7256  152.505   9.2756 -6.636932 10.40998 
1 1 1   14   16    9 o   83.380   7.1996   25.464   3.1020   26.106   3.4607   22.837   6.9970   87.460   5.8920   79.300   13.139 8.160492 14.39922 
1 1 1   14   16   10 o  132.232   5.3319   59.253   3.8104   58.494   4.2623   62.271   8.5039  131.228   4.8364  133.236   9.5040 -2.007446 10.66380 
1 1 1   14   16   11 o   78.359   7.1007   21.851   3.0404   21.959   3.4350   21.461   6.5334   79.999   6.3937   76.718   12.681 3.280746 14.20150 
1 1 1   14   16   12 o   51.985   9.6052   10.571   3.0991   10.960   3.5513   9.3255   6.3468   54.856   10.009   49.114   16.397 5.741795 19.21043 
1 1 1   14   17    0 o   17.630   11.544  -0.3228   3.3939   0.0000   0.0000  -0.3228   3.3939   17.630   11.544   17.630   11.544 -0.000000 0.000000 
1 1 1   14   17    1 o   68.558   5.8595   16.243   2.6955   17.149   3.8993   15.414   3.7302   70.396   8.2480   66.720   8.3250 3.675026 11.71899 
1 1 1   14   17    2 o   58.073   6.9689   11.792   2.6021   8.5851   3.4654   15.937   3.9399   48.397   10.922   67.750   8.6592 -19.35324 13.93787 
1 1 1   14   17    3 o   73.840   5.2893   17.578   2.5275   12.646   3.1757   26.099   4.1745   60.529   7.8125   87.152   7.1323 -26.62358 10.57854 
1 1 1   14   17    4 o   27.987   8.5740   0.5368   2.5197   0.9666   2.8110  -1.2202   5.6836   25.320   10.372   30.653   13.656 -5.332552 17.14806 
1 1 1   14   17    5 o   67.450   7.0308   17.143   2.9004   21.125   3.8404   11.856   4.4251   78.325   7.3010   56.575   12.018 21.74979 14.06169 
1 1 1   14   17    6 f   98.064   5.2704   37.089   2.9313   42.158   3.4977   25.127   5.3727  111.455   4.6730   84.673   9.4484 26.78144 10.54081 
1 1 1   14   17    7 o   31.490   8.1714   3.1763   1.8323   3.6065   1.9392  -0.4073   5.5963   31.661   8.8020   31.320   13.770 0.3407364 16.34288 
1 1 1   14   17    8 o   50.102   9.3215   9.1066   2.6425   9.0812   2.8899   9.2365   6.5265   51.028   8.4331   49.176   16.627 1.852474 18.64308 
1 1 1   14   17    9 o   51.796   8.8004   7.4912   2.4395   5.9131   2.6651   15.645   6.0578   40.091   9.9464   63.501   14.521 -23.41009 17.60078 
1 1 1   14   18    0 f  195.646   5.6326  129.955   7.3868   0.0000   0.0000  129.955   7.3868  195.646   5.6326  195.646   5.6326 -0.000000 0.000000 
1 1 1   14   18    1 o   99.467   4.7056   34.163   3.1292   36.231   4.3208   31.882   4.5380  102.780   6.2598   96.153   7.0275 6.627167 9.411215 
1 1 1   14   18    2 o   34.901   7.7157   4.4118   2.0335   3.4301   3.1083   5.1464   2.6888   32.356   11.448   37.446   10.348 -5.090328 15.43143 
1 1 1   14   18    3 o   86.028   4.7766   25.419   2.7491   26.225   4.0947   24.758   3.7094   87.189   6.9929   84.866   6.5085 2.323524 9.553123 
1 1 1   14   18    4 o   74.259   7.8806   18.949   3.6688   17.468   4.3900   22.379   6.6808   70.416   9.2833   78.102   12.737 -7.686111 15.76129 
1 1 1   14   18    5 o  133.554   6.0439   63.808   5.1692   67.806   6.5436   57.172   8.4307  140.160   6.9518  126.948   9.8888 13.21185 12.08784 
1 1 1   15    0    1 o  300.652   6.2876  306.808   12.669  313.053   17.986  300.660   17.847  303.717   8.8351  297.588   8.9485 -0.000000 0.000000 
1 1 1   15    0    2 f   29.738   12.067   3.7936   3.9021   5.2865   5.5229   2.3056   5.5139   32.736   17.799   26.740   16.298 -0.000000 0.000000 
1 1 1   15    0    3 o  149.173   6.8310   73.988   6.6282   87.785   10.842   65.754   8.3759  159.879   10.192  138.466   9.0974 -0.000000 0.000000 
1 1 1   15    0    4 o   29.143   11.802   2.9928   3.9403   6.3901   5.6040  -0.3291   5.5415   35.422   18.311   22.864   14.893 -0.000000 0.000000 
1 1 1   15    0    5 o  157.027   8.6191   84.218   9.0267   0.0000   0.0000   84.218   9.0267  157.027   8.6191  157.027   8.6191 -0.000000 0.000000 
1 1 1   15    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   10 o   81.070   8.3256   22.938   4.4233   22.938   4.4233   0.0000   0.0000   81.070   8.3256   81.070   8.3256 -0.000000 0.000000 
1 1 1   15    0   11 o   52.056   12.772   12.123   4.1039   14.764   6.0279   9.8405   5.6029   59.120   17.462   44.993   18.644 -0.000000 0.000000 
1 1 1   15    0   12 o   48.427   13.476   11.196   4.3034   9.2412   6.0918   13.143   6.0800   42.687   19.512   54.167   18.592 -0.000000 0.000000 
1 1 1   15    0   13 o   93.976   7.8584   31.289   4.7221   36.121   6.8273   26.857   6.5383  101.562   10.249   86.390   11.915 -0.000000 0.000000 
1 1 1   15    0   14 o  156.721   5.7492   81.625   5.9320   69.163   7.6885   99.955   9.3243  142.226   8.1099  171.217   8.1513 -0.000000 0.000000 
1 1 1   15    0   15 o   56.361   10.991   12.775   3.4018   12.251   4.1096   13.915   6.0630   56.311   12.423   56.410   18.134 -0.000000 0.000000 
1 1 1   15    0   16 o  172.493   5.9697  102.081   6.8391   97.800   10.081  105.731   9.3089  168.919   8.9439  176.066   7.9091 -0.000000 0.000000 
1 1 1   15    0   17 o   25.839   11.115   2.2715   3.4930   2.2928   5.8559   2.2597   4.3520   27.092   16.645   24.585   14.734 -0.000000 0.000000 
1 1 1   15    0   18 o   69.156   9.9500   17.032   3.9322   24.866   6.7463   13.002   4.8391   81.860   13.333   56.452   14.773 -0.000000 0.000000 
1 1 1   15    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   22 o   45.345   11.903   10.026   3.7530   13.676   5.2173   6.1133   5.4026   56.949   15.772   33.741   17.831 -0.000000 0.000000 
1 1 1   15    1    0 o   81.236   12.602   24.018   6.3824   0.0000   0.0000   24.018   6.3824   81.236   12.602   81.236   12.602 -0.000000 0.000000 
1 1 1   15    1    1 o   48.297   9.9783   7.0608   4.0583   14.661   5.8487   0.0042   5.6358   63.622   14.063   32.972   14.160 30.64996 19.95654 
1 1 1   15    1    2 o   56.100   9.6082   11.334   3.4423   11.346   5.9400   11.328   4.2238   55.860   15.357   56.340   11.551 -0.4798775 19.21648 
1 1 1   15    1    3 o  196.742   5.0455  131.132   6.2851  132.032   10.893  130.682   7.6954  196.903   8.2373  196.581   5.8290 0.3221283 10.09109 
1 1 1   15    1    4 o  110.337   5.9799   41.407   4.1382   41.775   7.3040   41.234   5.0221  110.401   9.8513  110.274   6.7814 0.1271286 11.95974 
1 1 1   15    1    5 o   72.512   8.8023   21.119   3.6503   25.070   4.4389   12.865   6.4155   85.832   7.7007   59.192   15.831 26.63977 17.60455 
1 1 1   15    1    6 o   32.743   10.018  -0.4450   4.0474  -1.6549   5.4644   1.0254   6.0241   30.126   13.408   35.360   14.890 -5.234589 20.03670 
1 1 1   15    1    7 o  132.824   6.3321   60.615   5.5820   72.457   8.0073   49.420   7.7856  145.701   8.1833  119.947   9.6652 25.75417 12.66423 
1 1 1   15    1    8 o  131.956   4.1833   58.359   3.6807   54.385   4.8653   63.678   5.6282  126.790   5.7138  137.122   6.1118 -10.33157 8.366694 
1 1 1   15    1    9 f  109.113   4.6669   40.117   3.4038   42.993   5.1223   37.844   4.5549  112.563   6.7761  105.664   6.4190 6.899017 9.333725 
1 1 1   15    1   10 o  125.992   4.5959   53.854   3.8886   54.044   5.5277   53.667   5.4713  126.208   6.5218  125.775   6.4774 0.4327011 9.191861 
1 1 1   15    1   11 f   75.561   7.4357   18.149   3.6165   26.042   6.2909   14.253   4.4198   86.810   10.791   64.313   10.233 22.49644 14.87133 
1 1 1   15    1   12 o  181.517   5.7133  112.084   6.9384  116.391   10.344  108.561   9.3551  184.580   8.3446  178.454   7.8060 6.125641 11.42659 
1 1 1   15    1   13 o   78.253   6.9747   19.933   3.2300   18.756   3.7197   23.540   6.5129   74.215   7.4632   82.292   11.785 -8.076988 13.94932 
1 1 1   15    1   14 o  136.750   6.4592   64.372   5.9063   70.788   8.3258   57.873   8.3800  143.791   8.6218  129.708   9.6202 14.08292 12.91835 
1 1 1   15    1   15 o  155.345   6.1325   83.012   6.3498   95.238   9.0328   71.069   8.9280  166.910   8.0584  143.780   9.2462 23.12955 12.26505 
1 1 1   15    1   16 o   58.116   9.0180   13.469   3.2653   15.603   3.9112   8.5599   5.9319   67.379   8.6435   48.852   15.830 18.52751 18.03592 
1 1 1   15    1   17 o  107.061   4.4050   38.518   3.1326   36.308   4.0913   41.649   4.8700  103.453   5.8888  110.668   6.5526 -7.214470 8.809922 
1 1 1   15    1   18 o   38.080   10.109   4.3075   3.4236   4.9241   4.1925   3.0731   5.9317   38.391   13.316   37.770   15.215 0.6207085 20.21865 
1 1 1   15    1   19 f   63.902   8.7552   14.904   3.5679   15.420   4.5479   14.079   5.7535   66.468   10.188   61.336   14.241 5.131714 17.51039 
1 1 1   15    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   21 o  101.874   5.7752   35.022   3.8867   30.913   4.9781   41.438   6.2204   94.550   7.8400  109.198   8.4823 -14.64849 11.55050 
1 1 1   15    1   22 o   33.620   9.7171   2.2528   3.4827   1.6711   4.8311   2.8820   5.0250   32.338   13.455   34.902   14.023 -2.564426 19.43416 
1 1 1   15    2    0 o  151.256   5.6598   77.399   5.7309   0.0000   0.0000   77.399   5.7309  151.256   5.6598  151.256   5.6598 -0.000000 0.000000 
1 1 1   15    2    1 o  105.791   4.7777   37.666   3.3822   34.279   4.5663   41.782   5.0342  100.560   6.7616  111.023   6.7519 -10.46342 9.555458 
1 1 1   15    2    2 f   31.049   8.1722   1.8394   2.1898   0.5868   2.6270   4.6916   3.9640   24.080   9.9623   38.018   12.957 -13.93813 16.34438 
1 1 1   15    2    3 o   32.288   8.5786   2.6628   2.5874   3.9128   3.3997   0.9423   3.9887   34.973   11.999   29.603   12.264 5.369940 17.15727 
1 1 1   15    2    4 f  106.376   6.0947   39.565   3.8859   40.824   4.6062   36.454   7.2372  109.792   6.2471  102.959   10.467 6.832573 12.18939 
1 1 1   15    2    5 o   48.725   9.4195   9.4649   3.2405   11.566   3.7921   3.7787   6.2390   57.177   10.252   40.272   15.805 16.90478 18.83893 
1 1 1   15    2    6 o  111.164   6.5003   42.936   4.7757   46.783   6.4126   38.145   7.1562  117.074   8.1561  105.255   10.124 11.81898 13.00064 
1 1 1   15    2    7 o   54.684   9.5346   9.7221   2.9935   8.8163   3.3691   13.118   6.5236   49.717   10.424   59.651   15.968 -9.934353 19.06914 
1 1 1   15    2    8 o   67.120   5.9169   15.637   2.6186   13.127   3.8609   17.776   3.5636   61.922   9.2844   72.319   7.3374 -10.39677 11.83375 
1 1 1   15    2    9 o  159.714   4.0973   86.236   4.3916   90.878   6.3146   81.889   6.1117  163.884   5.7374  155.544   5.8508 8.339951 8.194521 
1 1 1   15    2   10 o  125.328   4.6614   53.309   3.9229   54.548   5.5737   52.093   5.5221  126.780   6.5464  123.876   6.6378 2.903679 9.322887 
1 1 1   15    2   11 o  147.062   4.3227   73.302   4.2689   74.404   6.0423   72.204   6.0321  148.174   6.0721  145.949   6.1542 2.225143 8.645495 
1 1 1   15    2   12 o   67.108   6.7495   15.511   3.0281   13.865   4.2863   17.151   4.2784   63.460   10.057   70.756   9.0038 -7.295444 13.49892 
1 1 1   15    2   13 o   90.052   5.6159   27.714   3.3795   24.368   4.7405   31.172   4.8192   84.439   8.3597   95.666   7.5011 -11.22670 11.23172 
1 1 1   15    2   14 o  187.323   4.2066  119.000   5.2822  128.206   7.5150  110.009   7.4261  194.545   5.7520  180.101   6.1398 14.44406 8.413216 
1 1 1   15    2   15 o  199.541   4.2278  135.057   5.6654  133.568   8.0031  136.551   8.0210  198.430   6.0056  200.652   5.9524 -2.221619 8.455676 
1 1 1   15    2   16 f   89.884   5.2854   27.542   3.1862   26.396   4.3689   28.844   4.6566   87.907   7.4005   91.861   7.5483 -3.954742 10.57089 
1 1 1   15    2   17 o   57.298   9.9591   11.664   3.8074   8.8515   4.9599   15.698   5.9410   49.215   14.212   65.381   13.955 -16.16576 19.91826 
1 1 1   15    2   18 o  122.753   6.2548   51.450   5.1216   45.769   6.7926   58.935   7.7969  115.026   8.7932  130.481   8.8978 -15.45518 12.50963 
1 1 1   15    2   19 o  107.870   6.4608   39.512   4.6214   32.085   6.1029   49.495   7.0756   96.108   9.4556  119.632   8.8069 -23.52406 12.92167 
1 1 1   15    2   20 o   80.982   5.9234   21.763   3.1125   26.417   5.2874   19.295   3.8503   87.131   9.0361   74.834   7.6613 12.29623 11.84683 
1 1 1   15    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   22 o  147.741   8.6948   76.451   8.6268   76.451   8.6268   0.0000   0.0000  147.741   8.6948  ?   ?       ?      ? 
1 1 1   15    3    0 o   83.476   8.1991   24.228   4.4947   0.0000   0.0000   24.228   4.4947   83.476   8.1991   83.476   8.1991 -0.000000 0.000000 
1 1 1   15    3    1 o  244.360   4.3555  202.771   7.1195  193.006   10.380  211.448   9.7839  238.682   6.4754  250.037   5.8266 -11.35445 8.710912 
1 1 1   15    3    2 o  211.426   4.0951  150.997   5.8108  144.341   8.0610  158.196   8.3838  206.577   5.8105  216.275   5.7722 -9.697235 8.190291 
1 1 1   15    3    3 o   43.518   8.9059   6.7684   2.7744   7.7254   3.7858   5.6583   4.0774   46.364   12.049   40.673   13.118 5.691055 17.81186 
1 1 1   15    3    4 o   27.212   7.5197  -0.2497   2.2519   4.1468   3.4915  -3.3812   2.9466   35.724   12.161   18.699   8.8487 17.02488 15.03934 
1 1 1   15    3    5 o   52.614   9.1804   10.753   3.1803   12.434   3.7691   6.5958   5.9258   60.210   9.3214   45.019   15.819 15.19128 18.36078 
1 1 1   15    3    6 o  127.979   6.1196   54.957   5.1936   49.755   6.7278   62.629   8.1704  120.717   8.2988  135.241   8.9959 -14.52441 12.23911 
1 1 1   15    3    7 o   77.324   7.2123   20.869   3.2445   21.205   3.7687   19.906   6.3773   79.010   7.1026   75.637   12.555 3.373276 14.42463 
1 1 1   15    3    8 o  191.645   5.0766  122.641   6.0169  119.412   7.1774  130.274   11.036  187.888   5.6882  195.401   8.4102 -7.513474 10.15314 
1 1 1   15    3    9 o   81.167   5.2482   22.709   2.8221   25.225   3.8447   19.769   4.1555   86.213   6.6405   76.122   8.1287 10.09116 10.49632 
1 1 1   15    3   10 o   35.859   8.5363   3.8962   2.6907   6.6227   3.5776   0.3458   4.0826   42.989   11.957   28.730   12.186 14.25872 17.07253 
1 1 1   15    3   11 o  187.770   4.1161  119.276   5.1850  117.019   7.1443  121.788   7.5367  185.921   5.7219  189.618   5.9185 -3.697128 8.232152 
1 1 1   15    3   12 o  114.098   4.8815   44.287   3.7126   51.467   5.3353   37.545   5.1694  123.161   6.4504  105.035   7.3285 18.12621 9.762934 
1 1 1   15    3   13 o   65.133   7.5243   15.278   3.0771   9.7315   4.3097   21.045   4.3948   51.801   12.526   78.464   8.3402 -26.66228 15.04855 
1 1 1   15    3   14 o  132.566   4.5930   59.655   4.0836   55.526   5.7069   63.987   5.8457  127.832   6.6476  137.301   6.3398 -9.468338 9.186056 
1 1 1   15    3   15 o  103.823   5.7148   36.045   3.9033   41.059   6.3248   32.961   4.9606  109.388   8.6096   98.259   7.5174 11.12910 11.42968 
1 1 1   15    3   16 o   48.132   10.312   7.9918   3.4932   6.8230   4.3187   10.203   5.9406   43.678   13.424   52.586   15.656 -8.907745 20.62313 
1 1 1   15    3   17 o   99.392   6.7491   34.033   4.4153   33.570   5.6908   34.732   6.9983   98.821   8.5750   99.964   10.425 -1.142998 13.49817 
1 1 1   15    3   18 f  203.863   5.8730  143.512   8.0201  147.126   11.048  139.485   11.661  206.800   7.9549  200.926   8.6421 5.874573 11.74593 
1 1 1   15    3   19 o   72.300   5.7364   18.110   2.7654   19.011   3.7578   17.045   4.0845   74.403   7.5205   70.197   8.6641 4.205582 11.47277 
1 1 1   15    3   20 o  160.986   4.1204   88.369   4.4546   88.979   6.2950   87.757   6.3046  161.553   5.8022  160.419   5.8521 1.134354 8.240870 
1 1 1   15    3   21 o   30.919   7.4021   2.5848   1.9467   0.6321   2.5370   5.3805   3.0356   23.489   9.7599   38.349   11.131 -14.85968 14.80418 
1 1 1   15    3   22 o   53.748   10.050   11.194   3.7816   14.504   5.3894   7.9835   5.3076   61.634   13.402   45.862   14.980 15.77246 20.10046 
1 1 1   15    4    0 o   82.604   8.1165   23.735   4.4028   0.0000   0.0000   23.735   4.4028   82.604   8.1165   82.604   8.1165 -0.000000 0.000000 
1 1 1   15    4    1 o  168.095   3.9946   95.927   4.4887  100.043   6.1463   91.222   6.5708  172.043   5.3197  164.147   5.9606 7.896011 7.989259 
1 1 1   15    4    2 f   64.971   6.4676   14.310   2.8065   12.552   3.7705   16.495   4.2026   60.522   9.2768   69.419   9.0145 -8.897148 12.93518 
1 1 1   15    4    3 o   73.846   6.0959   18.526   3.0128   16.688   4.0895   20.708   4.4554   69.850   8.7179   77.842   8.5228 -7.991844 12.19177 
1 1 1   15    4    4 o   90.636   5.2741   27.773   3.1991   25.447   4.3179   30.602   4.7632   86.463   7.4363   94.808   7.4809 -8.345467 10.54811 
1 1 1   15    4    5 o  119.471   5.8110   48.642   4.2585   48.543   5.0795   48.875   7.8127  119.659   6.3209  119.283   9.7528 0.3766479 11.62204 
1 1 1   15    4    6 o  176.662   5.2882  107.537   5.7506  109.754   6.9165  102.574   10.350  180.116   5.7180  173.209   8.8975 6.907272 10.57644 
1 1 1   15    4    7 o  124.884   5.3629   49.293   4.0568   44.887   4.7107   61.940   7.9815  115.135   6.0923  134.632   8.8277 -19.49643 10.72587 
1 1 1   15    4    8 o   82.350   6.9993   23.013   3.3341   22.730   3.8333   23.891   6.7563   81.799   6.9781   82.902   12.135 -1.102798 13.99860 
1 1 1   15    4    9 o  212.673   4.0510  153.124   5.7857  154.299   8.1876  151.953   8.1769  213.493   5.7106  211.853   5.7472 1.640228 8.101943 
1 1 1   15    4   10 o  131.752   4.0515   58.188   3.5598   63.566   5.4384   54.157   4.7086  136.991   5.9114  126.513   5.5420 10.47820 8.102959 
1 1 1   15    4   11 o  152.518   4.2239   78.770   4.3080   69.375   5.9907   88.831   6.1995  143.044   6.2362  161.992   5.6986 -18.94858 8.447730 
1 1 1   15    4   12 o   58.282   7.8213   12.126   2.9686   14.800   4.1752   9.3929   4.2217   65.645   9.4708   50.919   12.450 14.72595 15.64256 
1 1 1   15    4   13 o   84.140   7.0239   23.956   3.7575   23.072   4.5876   25.755   6.5492   82.146   8.3159   86.134   11.322 -3.987968 14.04779 
1 1 1   15    4   14 o   66.555   9.5934   16.225   4.1272   17.255   5.6092   15.008   6.0945   69.257   12.521   63.853   14.538 5.403721 19.18672 
1 1 1   15    4   15 o   36.271   10.139   2.9842   3.6574   3.8453   4.7797   1.7678   5.6810   37.162   14.025   35.381   14.645 1.780849 20.27744 
1 1 1   15    4   16 o  152.938   5.8088   80.004   5.9229   79.205   7.8990   81.030   8.9519  152.241   7.7259  153.635   8.6762 -1.394638 11.61754 
1 1 1   15    4   17 o  112.022   5.7503   43.166   4.0333   43.174   4.8954   43.147   7.1167  112.526   6.4780  111.518   9.5026 1.008324 11.50062 
1 1 1   15    4   18 o  119.648   4.4892   48.841   3.5921   54.656   5.1354   43.271   5.0263  126.713   6.0348  112.583   6.6479 14.13005 8.978437 
1 1 1   15    4   19 o   29.688   8.0750   2.0789   2.3160   0.8507   3.2531   3.3413   3.2980   26.641   11.059   32.734   11.769 -6.092928 16.15007 
1 1 1   15    4   20 o   46.563   7.7572   8.0749   2.3978   6.6444   3.5243   9.3077   3.2717   42.428   11.891   50.698   9.9646 -8.269554 15.51442 
1 1 1   15    4   21 o   28.324   7.5071   2.3301   1.8805   1.0351   3.4766   2.8656   2.2357   27.543   11.433   29.106   9.7319 -1.563574 15.01412 
1 1 1   15    5    0 o   29.587   15.283   4.4282   3.9010   0.0000   0.0000   4.4282   3.9010   29.587   15.283   29.587   15.283 -0.000000 0.000000 
1 1 1   15    5    1 o   91.640   5.1299   28.547   3.1557   27.951   4.3830   29.189   4.5471   90.657   7.1992   92.623   7.3100 -1.966743 10.25986 
1 1 1   15    5    2 o   70.089   6.2297   16.668   2.9184   15.364   3.9019   18.324   4.3967   67.026   8.6684   73.153   8.9496 -6.126877 12.45938 
1 1 1   15    5    3 o  101.845   4.9563   35.222   3.3890   34.178   4.7320   36.321   4.8559  100.294   7.0255  103.397   6.9931 -3.102943 9.912676 
1 1 1   15    5    4 o  134.828   5.4340   61.377   4.5183   60.613   5.3961   63.170   8.2647  133.792   6.0056  135.865   9.0579 -2.072144 10.86798 
1 1 1   15    5    5 o  123.410   5.5530   48.741   4.2283   44.464   4.9760   59.849   8.0198  114.531   6.4695  132.288   9.0272 -17.75681 11.10602 
1 1 1   15    5    6 o   94.267   6.6145   30.299   3.7440   30.130   4.3995   30.743   7.1292   94.206   6.9539   94.329   11.254 -0.1231155 13.22908 
1 1 1   15    5    7 f  107.628   5.9876   40.560   3.8536   41.861   4.5621   37.319   7.1996  111.154   6.1114  104.101   10.298 7.053429 11.97511 
1 1 1   15    5    8 o   55.633   9.3507   8.7065   3.0078   6.4339   3.3798   17.360   6.5953   42.373   11.557   68.893   14.703 -26.52073 18.70140 
1 1 1   15    5    9 f  132.701   5.4588   57.182   4.4152   53.587   5.1723   66.835   8.4765  125.740   6.1252  139.662   9.0374 -13.92255 10.91755 
1 1 1   15    5   10 f  178.468   4.1265  107.872   4.9452  106.602   7.0181  109.125   6.9694  177.410   5.8905  179.526   5.7806 -2.116028 8.253090 
1 1 1   15    5   11 o   52.530   7.6040   9.8856   2.6306   12.206   3.6674   7.4265   3.7753   59.664   9.1529   45.397   12.145 14.26657 15.20809 
1 1 1   15    5   12 o  268.207   5.2584  246.772   8.9648  239.483   15.261  250.613   11.078  264.523   8.5906  271.891   6.0668 -7.367950 10.51686 
1 1 1   15    5   13 o  125.475   6.0480   54.147   5.0610   51.610   7.5045   56.263   6.8543  122.601   9.1145  128.348   7.9521 -5.746315 12.09592 
1 1 1   15    5   14 o  214.230   6.1171  157.671   8.7907  161.398   12.240  153.701   12.633  216.981   8.3997  211.480   8.8952 5.500534 12.23430 
1 1 1   15    5   15 o  156.435   6.0080   83.913   6.3063   79.212   8.7586   88.974   9.0873  151.854   8.5885  161.016   8.4038 -9.162216 12.01604 
1 1 1   15    5   16 o   56.290   7.5296   11.819   2.6943   14.534   3.5692   8.2238   4.1079   65.113   8.1624   47.468   12.655 17.64456 15.05918 
1 1 1   15    5   17 o   69.905   6.0065   17.021   2.7867   19.670   3.9060   14.275   3.9768   75.668   7.6865   64.142   9.2320 11.52560 12.01301 
1 1 1   15    5   18 o   35.412   8.3845   4.2575   2.3479   4.1000   3.3086   4.4173   3.3324   34.939   11.838   35.885   11.877 -0.9466934 16.76909 
1 1 1   15    5   19 o   67.052   5.9816   15.638   2.6656   12.999   3.7367   18.373   3.8037   61.104   9.1061   73.000   7.7587 -11.89608 11.96321 
1 1 1   15    5   20 o  101.240   4.6311   34.859   3.1309   40.505   4.6421   30.148   4.2407  108.762   6.3555   93.719   6.7378 15.04311 9.262262 
1 1 1   15    5   21 o   61.067   6.9872   14.076   2.6462   9.3996   3.9216   17.985   3.5856   50.056   11.850   72.079   7.4074 -22.02274 13.97437 
1 1 1   15    6    0 o   79.581   8.3933   22.130   4.3716   0.0000   0.0000   22.130   4.3716   79.581   8.3933   79.581   8.3933 -0.000000 0.000000 
1 1 1   15    6    1 o   76.733   5.8221   20.288   2.9605   16.778   4.2291   23.660   4.1457   70.044   8.9905   83.421   7.3998 -13.37785 11.64419 
1 1 1   15    6    2 o   82.425   5.5319   22.639   3.0216   18.273   3.9839   28.552   4.6365   73.226   8.1012   91.624   7.5350 -18.39837 11.06374 
1 1 1   15    6    3 o   36.938   8.9647   4.3785   2.6686   4.1822   3.5581   4.6309   4.0345   35.956   12.276   37.919   13.068 -1.963699 17.92933 
1 1 1   15    6    4 o   58.865   9.1700   14.213   3.2427   16.387   3.7610   7.9155   6.4014   69.344   8.0761   48.387   16.466 20.95643 18.33995 
1 1 1   15    6    5 o  176.518   5.0584  104.363   5.3723  102.482   6.2990  109.383   10.290  174.101   5.3874  178.935   8.5631 -4.833740 10.11683 
1 1 1   15    6    6 o   81.938   7.6101   22.894   3.8156   22.479   4.5282   23.909   7.0854   81.133   8.3106   82.742   12.751 -1.608963 15.22017 
1 1 1   15    6    7 f  206.365   4.9637  139.048   6.3659  130.429   7.5676  159.909   11.773  196.276   5.7412  216.453   8.0988 -20.17644 9.927330 
1 1 1   15    6    8 o  117.274   5.8651   47.167   4.0620   47.388   4.7389   46.556   7.8865  118.271   5.9663  116.276   10.100 1.995125 11.73019 
1 1 1   15    6    9 o   82.136   7.1956   24.235   3.4583   25.434   4.0683   21.110   6.5662   86.503   7.0031   77.768   12.572 8.735085 14.39129 
1 1 1   15    6   10 o   92.731   5.8297   28.676   3.5873   34.892   5.5893   24.322   4.6779  101.076   8.2342   84.385   8.2546 16.69063 11.65933 
1 1 1   15    6   11 o   73.374   7.2220   18.606   3.5474   20.220   5.0082   16.981   5.0254   76.663   9.7275   70.084   10.677 6.579384 14.44398 
1 1 1   15    6   12 o  114.776   5.9112   45.026   4.5468   41.147   6.3296   49.161   6.5356  109.612   8.5985  119.940   8.1138 -10.32801 11.82239 
1 1 1   15    6   13 o  107.268   6.4636   39.160   4.5325   52.898   6.7892   28.115   6.0878  124.335   8.1308   90.201   10.050 34.13421 12.92711 
1 1 1   15    6   14 o  133.950   5.5943   61.564   5.0193   63.704   6.9346   59.209   7.2743  136.511   7.5642  131.388   8.2441 5.122772 11.18850 
1 1 1   15    6   15 o   73.736   5.5850   18.767   2.6757   19.324   3.4112   17.877   4.3138   75.353   6.7410   72.120   8.9066 3.232994 11.16993 
1 1 1   15    6   16 o  152.676   4.2409   79.491   4.3396   83.658   6.0693   75.133   6.2073  156.856   5.7617  148.496   6.2244 8.360489 8.481749 
1 1 1   15    6   17 o  119.266   4.2368   47.468   3.3458   53.996   5.2971   43.135   4.3156  125.880   6.2660  112.652   5.7044 13.22881 8.473629 
1 1 1   15    6   18 o   92.361   4.9493   29.313   3.0534   32.926   4.3352   25.757   4.3013   98.133   6.5781   86.590   7.3967 11.54320 9.898619 
1 1 1   15    6   19 o   94.521   4.5821   31.124   2.8318   33.419   3.6980   27.870   4.4031   99.049   5.5593   89.993   7.2855 9.055969 9.164279 
1 1 1   15    6   20 f   23.688   7.3760  -0.6666   2.3088  -2.0268   3.5040   0.3770   3.0692   22.502   10.302   24.875   10.559 -2.373152 14.75208 
1 1 1   15    7    0 o  216.451   5.8095  158.284   8.4311   0.0000   0.0000  158.284   8.4311  216.451   5.8095  216.451   5.8095 -0.000000 0.000000 
1 1 1   15    7    1 o   69.895   4.9650   16.514   2.3248   15.239   3.1637   18.012   3.4276   66.974   7.0338   72.816   7.0092 -5.841637 9.929928 
1 1 1   15    7    2 o  125.516   4.3752   53.490   3.6783   55.111   5.0714   51.691   5.3432  127.575   5.9193  123.457   6.4445 4.117485 8.750372 
1 1 1   15    7    3 f   57.432   5.6595   11.097   2.1640   10.147   2.8413   12.409   3.3392   54.572   7.7527   60.291   8.2470 -5.719398 11.31894 
1 1 1   15    7    4 o  186.066   5.1248  115.074   5.9033  111.008   7.0340  124.759   10.857  181.070   5.7845  191.061   8.4613 -9.991333 10.24958 
1 1 1   15    7    5 o  157.189   5.3680   83.544   5.1310   82.704   6.0700   85.645   9.6032  156.286   5.7833  158.092   9.0451 -1.806168 10.73598 
1 1 1   15    7    6 o   98.159   6.2928   33.574   3.4496   34.069   3.9317   31.919   7.1898  100.302   5.8369   96.016   11.150 4.286209 12.58551 
1 1 1   15    7    7 o   77.896   6.9989   20.142   2.9184   19.675   3.2452   22.118   6.6723   76.165   6.3445   79.628   12.477 -3.462975 13.99771 
1 1 1   15    7    8 o   92.281   7.1937   28.588   4.3485   26.166   5.4813   32.701   7.1428   87.324   9.3466   97.238   10.938 -9.913429 14.38746 
1 1 1   15    7    9 o  205.336   7.8331  143.783   10.802  143.783   10.802   0.0000   0.0000  205.336   7.8331  ?   ?       ?      ? 
1 1 1   15    7   10 o   32.695   8.9563   2.4590   2.8415   3.5122   3.9131   1.2843   4.1328   34.813   12.775   30.578   12.556 4.235035 17.91265 
1 1 1   15    7   11 o   45.748   8.0415   7.2054   2.9504   12.874   4.0746   0.9572   4.2779   61.112   9.9280   30.383   12.653 30.72924 16.08302 
1 1 1   15    7   12 o  101.512   6.2896   34.539   4.2321   43.206   6.5539   28.341   5.5425  112.223   8.6962   90.801   9.0891 21.42200 12.57916 
1 1 1   15    7   13 o   67.208   6.8607   14.830   3.0172   11.929   3.7966   19.803   4.9706   58.752   9.6223   75.664   9.7821 -16.91236 13.72142 
1 1 1   15    7   14 o  215.306   4.1040  157.172   5.9305  164.836   8.4612  149.770   8.3148  220.497   5.7140  210.115   5.8925 10.38173 8.207997 
1 1 1   15    7   15 o  102.525   4.6507   35.591   3.1712   34.134   4.1682   37.595   4.8864  100.137   6.1982  104.912   6.9354 -4.775856 9.301476 
1 1 1   15    7   16 o   57.043   7.1587   11.428   2.6298   7.9986   3.5405   15.650   3.9279   46.778   11.379   67.309   8.6897 -20.53019 14.31749 
1 1 1   15    7   17 o   49.039   6.9866   7.5755   2.2023   4.8703   2.6907   13.066   3.8332   36.765   10.421   61.312   9.3094 -24.54684 13.97330 
1 1 1   15    7   18 o   50.380   6.5860   9.2870   2.0936   7.8765   3.3488   10.192   2.6824   46.327   10.939   54.433   7.3378 -8.106777 13.17193 
1 1 1   15    7   19 o  102.186   4.6771   35.151   3.1439   39.117   5.0791   32.688   4.0029  106.607   7.0943   97.766   6.0968 8.841644 9.354149 
1 1 1   15    7   20 o   85.323   4.4403   25.399   2.5003   21.124   3.6527   29.167   3.4296   78.247   6.9512   92.400   5.5269 -14.15281 8.880589 
1 1 1   15    8    0 o   19.988   12.772   0.3492   3.8277   0.0000   0.0000   0.3492   3.8277   19.988   12.772   19.988   12.772 -0.000000 0.000000 
1 1 1   15    8    1 o  134.492   4.0224   61.397   3.6227   64.586   5.0302   57.961   5.2217  138.180   5.4206  130.805   5.9442 7.374954 8.044707 
1 1 1   15    8    2 f  138.215   4.3192   64.765   4.0079   63.571   5.7023   65.932   5.6344  136.936   6.2007  139.495   6.0144 -2.559021 8.638433 
1 1 1   15    8    3 o  159.031   4.1695   85.484   4.4465   82.549   6.0912   88.832   6.5059  156.135   5.8091  161.927   5.9827 -5.791336 8.338986 
1 1 1   15    8    4 f   86.480   7.2613   27.013   3.3228   27.886   3.7355   23.702   7.2719   90.706   6.1323   82.254   13.164 8.451309 14.52254 
1 1 1   15    8    5 o   74.565   8.0592   18.909   3.9130   17.846   4.9056   20.768   6.4881   71.982   10.148   77.148   12.523 -5.165962 16.11833 
1 1 1   15    8    6 o   42.601   13.276   6.3670   4.2075   6.3670   4.2075   0.0000   0.0000   42.601   13.276  ?   ?       ?      ? 
1 1 1   15    8    7 o  117.190   7.9824   46.858   6.2823   46.858   6.2823   0.0000   0.0000  117.190   7.9824  ?   ?       ?      ? 
1 1 1   15    8    8 o   68.021   10.318   15.962   4.7135   15.962   4.7135   0.0000   0.0000   68.021   10.318  ?   ?       ?      ? 
1 1 1   15    8    9 o   41.947   12.796   6.2207   3.9330   6.2207   3.9330   0.0000   0.0000   41.947   12.796  ?   ?       ?      ? 
1 1 1   15    8   10 f  126.657   7.8256   54.766   6.6564   54.766   6.6564   0.0000   0.0000  126.657   7.8256  ?   ?       ?      ? 
1 1 1   15    8   11 o  134.125   5.5412   61.455   4.9871   65.024   7.1405   58.057   6.9682  137.962   7.7068  130.287   7.9640 7.675613 11.08244 
1 1 1   15    8   12 o   89.397   6.6887   29.673   3.7023   36.346   4.8076   19.949   5.8036  103.260   6.9327   75.534   11.441 27.72612 13.37743 
1 1 1   15    8   13 o  123.220   4.3583   51.502   3.6039   52.947   5.2197   50.185   4.9819  124.857   6.2250  121.584   6.1014 3.273048 8.716524 
1 1 1   15    8   14 o  104.569   4.9432   37.342   3.4702   38.753   4.9487   35.977   4.8675  106.531   6.9170  102.607   7.0638 3.923607 9.886459 
1 1 1   15    8   15 o   37.871   8.2951   5.1065   2.3612   6.0796   3.2152   3.9672   3.4789   40.900   11.321   34.841   12.127 6.058983 16.59013 
1 1 1   15    8   16 o   90.333   5.0272   27.709   3.0299   23.678   4.0987   32.566   4.4992   83.091   7.3450   97.575   6.8660 -14.48352 10.05442 
1 1 1   15    8   17 f   86.693   4.8475   25.711   2.8050   29.769   4.0706   22.041   3.8707   93.285   6.4977   80.102   7.1954 13.18225 9.695053 
1 1 1   15    8   18 o   72.205   5.3734   17.827   2.4927   18.583   4.2195   17.422   3.0894   73.096   8.5956   71.315   6.4506 1.780922 10.74685 
1 1 1   15    8   19 f   28.003   6.9682   1.8991   2.0035  -3.0955   3.4065   4.5407   2.4773   20.709   9.7101   35.298   9.9969 -14.58839 13.93645 
1 1 1   15    9    0 o   32.509   17.186   5.3453   5.0202   0.0000   0.0000   5.3453   5.0202   32.509   17.186   32.509   17.186 -0.000000 0.000000 
1 1 1   15    9    1 o   73.905   7.3809   18.245   3.6050   15.128   4.6464   22.960   5.7142   66.223   10.448   81.588   10.429 -15.36446 14.76183 
1 1 1   15    9    2 o   70.010   8.0091   16.474   3.5855   12.147   4.6018   23.160   5.7201   58.070   12.188   81.950   10.394 -23.87929 16.01816 
1 1 1   15    9    3 o   87.799   10.164   26.556   5.9931   0.0000   0.0000   26.556   5.9931  ?   ?    87.799   10.164      ?      ? 
1 1 1   15    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9    6 o   75.114   9.9866   19.434   5.0376   19.434   5.0376   0.0000   0.0000   75.114   9.9866  ?   ?       ?      ? 
1 1 1   15    9    7 o  131.559   8.1754   59.144   7.2231   59.144   7.2231   0.0000   0.0000  131.559   8.1754  ?   ?       ?      ? 
1 1 1   15    9    8 o  130.833   8.2625   58.540   7.2598   58.540   7.2598   0.0000   0.0000  130.833   8.2625  ?   ?       ?      ? 
1 1 1   15    9    9 o   39.286   13.084   5.2229   4.0419   5.2229   4.0419   0.0000   0.0000   39.286   13.084  ?   ?       ?      ? 
1 1 1   15    9   10 o   57.869   9.3952   11.778   3.1442   11.570   3.5663   12.505   6.6629   57.955   9.1629   57.783   16.405 0.1723671 18.79049 
1 1 1   15    9   11 o   28.279   7.8845   1.3447   2.3100   3.1076   3.2108  -0.5470   3.3260   32.154   11.606   24.403   10.675 7.750422 15.76905 
1 1 1   15    9   12 o  128.362   4.3230   55.879   3.7179   61.354   5.3551   50.785   5.1658  134.467   5.9301  122.258   6.2917 12.20834 8.645915 
1 1 1   15    9   13 o   33.070   7.6378   2.8222   2.3444  -1.3698   3.3770   6.7221   3.2573   23.169   10.409   42.970   11.180 -19.80149 15.27567 
1 1 1   15    9   14 o  132.008   4.1392   59.394   3.6591   61.122   5.0365   57.463   5.3251  134.119   5.5918  129.897   6.1043 4.222153 8.278314 
1 1 1   15    9   15 o   84.640   5.3051   24.244   2.9923   21.787   3.9458   27.568   4.5907   79.697   7.3722   89.582   7.6307 -9.884651 10.61019 
1 1 1   15    9   16 o  176.502   3.9824  106.005   4.7147  104.676   6.4906  107.491   6.8598  175.384   5.5106  177.621   5.7508 -2.237595 7.964831 
1 1 1   15    9   17 o   51.291   6.5609   8.9289   2.0998   10.714   3.6874   8.0722   2.5544   54.266   10.498   48.315   7.8724 5.950783 13.12171 
1 1 1   15    9   18 o   66.675   5.0620   15.191   2.1819   15.896   3.6454   14.798   2.7236   67.638   8.0253   65.712   6.1718 1.926064 10.12408 
1 1 1   15   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    1 o  104.692   9.9851   37.754   7.0203   0.0000   0.0000   37.754   7.0203  ?   ?   104.692   9.9851      ?      ? 
1 1 1   15   10    2 o   51.877   14.257   9.8235   5.1205   0.0000   0.0000   9.8235   5.1205  ?   ?    51.877   14.257      ?      ? 
1 1 1   15   10    3 o  133.006   8.3677   60.494   7.4743   0.0000   0.0000   60.494   7.4743  ?   ?   133.006   8.3677      ?      ? 
1 1 1   15   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    7 o  136.098   7.0964   63.092   6.4861   63.092   6.4861   0.0000   0.0000  136.098   7.0964  ?   ?       ?      ? 
1 1 1   15   10    8 o   47.994   8.8632   9.0939   2.6193   10.013   2.9018   5.0535   6.0856   54.079   7.9901   41.909   15.823 12.16990 17.72640 
1 1 1   15   10    9 f   52.585   11.118   9.9227   4.2717   7.4972   5.7268   12.965   6.4137   46.360   15.575   58.811   15.871 -12.45098 22.23690 
1 1 1   15   10   10 o   37.111   9.7366   4.1289   3.1530   5.3463   3.6320   0.4049   6.3523   39.129   12.356   35.093   15.051 4.036510 19.47313 
1 1 1   15   10   11 o  137.573   5.3992   60.281   4.5633   54.401   5.3458   76.075   8.7608  126.473   6.2939  148.673   8.7745 -22.19955 10.79839 
1 1 1   15   10   12 o   39.445   6.8519   4.7860   2.3406   10.659   3.3188  -1.0263   3.3014   55.495   8.9050   23.394   10.416 32.10036 13.70377 
1 1 1   15   10   13 o   27.746   7.6611   1.7040   2.0976   2.5366   2.8218   0.6755   3.1360   29.548   10.847   25.944   10.821 3.604052 15.32216 
1 1 1   15   10   14 f  101.227   4.4010   34.980   2.9765   34.660   4.4273   35.244   4.0207  100.720   6.5453  101.733   5.8850 -1.012856 8.801945 
1 1 1   15   10   15 o  152.505   4.1848   79.332   4.2853   78.506   6.0964   80.138   6.0248  151.694   5.9843  153.316   5.8514 -1.622025 8.369632 
1 1 1   15   10   16 o   71.208   7.0158   18.323   3.1345   12.586   4.3757   24.371   4.4923   58.502   11.547   83.914   7.9716 -25.41200 14.03168 
1 1 1   15   10   17 o  124.247   4.1427   52.647   3.4452   51.040   4.6578   54.589   5.1195  122.230   5.6743  126.264   6.0374 -4.034424 8.285417 
1 1 1   15   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11    3 o  100.940   9.0311   35.007   6.1221   0.0000   0.0000   35.007   6.1221  ?   ?   100.940   9.0311      ?      ? 
1 1 1   15   11    4 o   31.773   11.969   2.7066   3.4767   0.0000   0.0000   2.7066   3.4767  ?   ?    31.773   11.969      ?      ? 
1 1 1   15   11    5 o   78.240   9.3784   22.026   4.7879   24.673   6.7664   19.373   6.7758   83.883   12.011   72.596   14.406 11.28649 18.75672 
1 1 1   15   11    6 o  163.447   5.5341   93.693   5.5089   97.134   6.6083   85.856   9.9740  169.181   5.8163  157.714   9.4168 11.46690 11.06824 
1 1 1   15   11    7 o   45.921   7.8279   6.9913   2.7881   13.188   4.0804   1.5646   3.8185   61.749   9.8398   30.092   12.177 31.65618 15.65582 
1 1 1   15   11    8 o   59.491   11.114   13.048   4.6822   8.2953   6.5058   18.154   6.7438   48.835   16.600   70.147   14.782 -21.31257 22.22728 
1 1 1   15   11    9 o   70.765   10.253   18.367   4.7986   24.436   6.9234   12.757   6.6568   83.284   12.378   58.246   16.349 25.03872 20.50656 
1 1 1   15   11   10 o   55.447   16.489   11.679   6.5923   0.0000   0.0000   11.679   6.5923  ?   ?    55.447   16.489      ?      ? 
1 1 1   15   11   11 f   28.111   9.1934  -4.0110   4.0432  -2.8616   6.1588  -4.8816   5.3599   30.323   13.796   25.899   12.155 4.423767 18.38688 
1 1 1   15   11   12 o   73.595   5.4677   18.632   2.6538   18.459   4.1513   18.752   3.4510   73.144   8.4510   74.046   6.9399 -0.9019775 10.93534 
1 1 1   15   11   13 o   59.609   7.3488   12.700   2.8648   11.533   4.0919   13.822   4.0120   56.251   11.225   62.968   9.4875 -6.717121 14.69759 
1 1 1   15   11   14 o   27.007   7.8472   0.7233   2.3544  -0.8746   3.2666   2.4508   3.3965   23.418   10.397   30.596   11.756 -7.178154 15.69434 
1 1 1   15   11   15 o   75.847   5.7543   20.178   2.8769   24.389   4.0581   15.923   4.0791   84.163   7.1797   67.530   8.9945 16.63334 11.50863 
1 1 1   15   11   16 o   31.387   8.6003   2.3887   2.6783   0.5334   3.9135   4.0232   3.6733   27.900   11.886   34.874   12.433 -6.973560 17.20053 
1 1 1   15   12    0 o  208.975   8.0516  148.776   11.262   0.0000   0.0000  148.776   11.262  208.975   8.0516  208.975   8.0516 -0.000000 0.000000 
1 1 1   15   12    1 o   37.126   10.712   1.5096   4.4675  -2.7235   6.4363   5.4450   6.2059   31.456   14.229   42.795   16.016 -11.33915 21.42325 
1 1 1   15   12    2 o   64.749   8.7928   16.268   3.2078   17.585   3.7263   12.498   6.3035   71.699   7.7388   57.799   15.791 13.89990 17.58554 
1 1 1   15   12    3 f   32.116   9.4478   0.4428   2.9773  -0.6964   3.4306   3.9186   5.9925   24.550   10.788   39.683   15.513 -15.13312 18.89553 
1 1 1   15   12    4 o  132.588   5.1153   61.425   4.4234   68.215   5.8271   52.192   6.7951  141.738   6.1217  123.438   8.1969 18.30060 10.23060 
1 1 1   15   12    5 o  139.056   5.7939   70.290   4.8168   76.426   5.8003   56.657   8.6456  150.128   5.7531  127.984   10.059 22.14355 11.58782 
1 1 1   15   12    6 o   37.253   9.6856   4.2607   3.0993   5.3313   3.5981   1.1823   6.1013   39.006   12.296   35.499   14.968 3.507301 19.37122 
1 1 1   15   12    7 o   68.068   8.5060   17.025   3.0788   17.338   3.4804   15.899   6.6028   71.185   7.2802   64.951   15.376 6.233543 17.01208 
1 1 1   15   12    8 o   90.709   5.0381   27.116   2.9264   24.882   3.5704   31.689   5.1083   85.440   6.2225   95.978   7.9252 -10.53862 10.07612 
1 1 1   15   12    9 o  124.992   5.9923   52.181   4.7064   49.237   5.6580   58.791   8.4793  119.973   7.0223  130.010   9.7116 -10.03646 11.98451 
1 1 1   15   12   10 o  113.983   7.2798   45.459   5.5584   41.825   7.8542   49.104   7.8672  109.231   10.707  118.734   9.8663 -9.502335 14.55956 
1 1 1   15   12   11 o  189.982   6.2812  125.206   8.0113  121.348   11.316  129.084   11.343  186.957   9.0130  193.006   8.7511 -6.048752 12.56250 
1 1 1   15   12   12 o   82.467   9.2134   25.157   4.8920   20.907   7.0731   29.053   6.7733   74.397   14.678   90.536   11.140 -16.13933 18.42675 
1 1 1   15   12   13 f   70.255   10.622   18.715   4.8366   20.723   7.3053   17.148   6.4536   73.511   15.296   66.999   14.743 6.512390 21.24414 
1 1 1   15   12   14 o   28.707   8.1531   1.7179   2.3059   1.7944   2.8294   1.5667   3.9795   27.332   10.667   30.082   12.333 -2.750023 16.30617 
1 1 1   15   12   15 o  137.249   4.4604   64.695   4.1107   65.272   5.7844   64.107   5.8430  137.897   6.2461  136.601   6.3693 1.295395 8.920829 
1 1 1   15   13    0 o  115.705   6.4570   45.694   4.9817   0.0000   0.0000   45.694   4.9817  115.705   6.4570  115.705   6.4570 -0.000000 0.000000 
1 1 1   15   13    1 o  117.959   5.8891   45.231   4.2914   41.527   5.0617   54.699   8.0929  110.305   6.8329  125.614   9.5935 -15.30884 11.77811 
1 1 1   15   13    2 o  183.178   5.1784  114.536   5.6821  114.148   6.6708  115.561   10.846  183.405   5.4160  182.952   8.8277 0.4523468 10.35672 
1 1 1   15   13    3 o   45.239   10.160   7.3134   3.1969   7.4927   3.6789   6.7603   6.4606   45.219   11.939   45.260   16.444 -0.4140472E-01 20.32092 
1 1 1   15   13    4 o  129.383   4.9052   56.498   4.1487   54.073   5.2450   60.549   6.7805  125.964   6.2003  132.803   7.6026 -6.839020 9.810313 
1 1 1   15   13    5 o   53.484   10.197   10.480   3.5144   10.191   4.1745   11.181   6.5118   52.656   12.064   54.311   16.442 -1.655502 20.39314 
1 1 1   15   13    6 o  226.233   5.2529  172.271   7.3566  167.386   8.7821  183.763   13.470  221.812   5.8955  230.653   8.6958 -8.840988 10.50588 
1 1 1   15   13    7 o  123.938   5.5349   50.301   3.8430   48.386   4.3303   57.402   8.3382  119.383   5.4011  128.493   9.6627 -9.110085 11.06982 
1 1 1   15   13    8 o  100.956   6.2551   34.496   3.4701   33.910   3.9014   36.714   7.5925   99.819   5.8199  102.092   11.074 -2.272499 12.51013 
1 1 1   15   13    9 f   43.837   9.2499   3.7841   2.1431   2.5254   2.2763   13.603   6.3577   28.157   9.8092   59.517   15.685 -31.36029 18.49987 
1 1 1   15   13   10 o   32.619   7.2374   3.6597   2.0231   5.8410   2.5559   0.0000   3.3107   40.116   9.6130   25.123   10.822 14.99276 14.47480 
1 1 1   15   13   11 o   32.919   9.3257   2.5490   2.8237   2.9343   3.2185   1.2610   5.8842   31.368   11.574   34.470   14.626 -3.102142 18.65136 
1 1 1   15   13   12 f  114.798   7.3563   46.828   5.6494   43.317   8.1078   50.140   7.8762  110.283   10.947  119.313   9.8295 -9.030594 14.71258 
1 1 1   15   13   13 o   60.598   9.1871   14.544   3.4207   15.890   4.1029   11.476   6.1952   67.269   9.0820   53.928   15.973 13.34126 18.37427 
1 1 1   15   14    0 o  232.558   5.8510  183.125   9.1250   0.0000   0.0000  183.125   9.1250  232.558   5.8510  232.558   5.8510 -0.000000 0.000000 
1 1 1   15   14    1 o   70.609   6.5697   17.295   3.1128   17.385   4.3238   17.197   4.4849   70.849   9.0873   70.369   9.4904 0.4807281 13.13946 
1 1 1   15   14    2 o   52.150   7.5008   9.7963   2.5754   11.335   3.5829   8.1517   3.7045   57.152   9.3349   47.149   11.744 10.00365 15.00168 
1 1 1   15   14    3 o   35.131   8.9261   3.5152   2.8164   5.8714   4.0063   1.2129   3.9602   40.633   12.993   29.630   12.243 11.00358 17.85210 
1 1 1   15   14    4 f  119.182   5.0828   48.586   4.0261   47.970   5.3114   49.419   6.1727  118.462   6.6763  119.902   7.6659 -1.439224 10.16556 
1 1 1   15   14    5 o   31.512   9.3469   1.2397   2.9446   1.1155   3.3882   1.6230   5.9524   27.639   11.362   35.384   14.845 -7.744413 18.69379 
1 1 1   15   14    6 o   39.495   9.9072   5.2758   3.3074   6.4440   4.0280   2.8580   5.7949   42.070   12.970   36.921   14.980 5.148289 19.81446 
1 1 1   15   14    7 o   68.550   8.6393   18.013   2.8972   18.536   3.1992   15.625   6.8311   73.610   6.4716   63.491   16.021 10.11885 17.27858 
1 1 1   15   14    8 o   73.679   8.4478   22.203   3.0411   23.864   3.4111   15.767   6.7134   83.585   6.0768   63.772   15.765 19.81334 16.89564 
1 1 1   15   14    9 o   52.962   8.6440   10.253   2.3236   10.287   2.5186   10.055   6.0228   54.729   6.8524   51.196   15.872 3.533661 17.28806 
1 1 1   15   14   10 o   38.720   8.6747   5.8922   2.8387   8.0722   3.1845  -2.5424   6.2639   46.908   10.383   30.532   13.899 16.37621 17.34932 
1 1 1   15   14   11 o  137.674   5.3024   63.097   4.1418   60.960   4.6983   70.548   8.7736  133.722   5.2318  141.626   9.2245 -7.903992 10.60480 
1 1 1   15   15    0 o  160.245   5.7870   87.214   6.2093   0.0000   0.0000   87.214   6.2093  160.245   5.7870  160.245   5.7870 -0.000000 0.000000 
1 1 1   15   15    1 o  113.336   4.8731   43.786   3.6787   36.549   5.0084   52.264   5.4208  103.108   7.2330  123.563   6.5325 -20.45541 9.746276 
1 1 1   15   15    2 o  152.339   4.1252   78.989   4.2129   81.655   6.1798   76.674   5.7585  154.690   5.9487  149.989   5.7168 4.700470 8.250390 
1 1 1   15   15    3 o   92.243   5.1840   29.708   3.1613   33.930   4.3452   24.960   4.6077   99.549   6.4996   84.937   8.0778 14.61157 10.36797 
1 1 1   15   15    4 o  101.235   6.6869   37.434   3.9324   39.292   4.6150   32.511   7.5135  107.134   6.4144   95.337   11.735 11.79769 13.37373 
1 1 1   15   15    5 o   31.948   9.3273   1.8380   2.7800   1.8870   3.1280   1.6537   6.0648   28.474   11.186   35.422   14.929 -6.947529 18.65451 
1 1 1   15   15    6 o   72.861   8.5142   20.260   3.4800   21.306   4.0752   17.444   6.6875   78.495   7.7307   67.228   15.172 11.26679 17.02842 
1 1 1   15   15    7 o   46.264   8.9087   7.5772   2.1833   7.5852   2.3310   7.5200   6.2325   46.860   7.4070   45.669   16.205 1.191853 17.81739 
1 1 1   15   15    8 o   49.386   8.4824   11.026   2.6592   12.830   2.9564   3.3854   6.0852   60.940   7.2239   37.831   15.350 23.10944 16.96489 
1 1 1   15   15    9 o  126.886   5.3903   55.665   3.8232   55.505   4.3426   56.218   8.0613  127.628   5.0665  126.144   9.5158 1.484467 10.78055 
1 1 1   15   16    0 o   24.914   13.411   3.1498   3.1064   0.0000   0.0000   3.1498   3.1064   24.914   13.411   24.914   13.411 -0.000000 0.000000 
1 1 1   15   16    1 o   45.622   8.5086   7.5937   2.6223   6.4003   3.4105   9.3195   4.1013   41.496   11.722   49.747   12.337 -8.250957 17.01727 
1 1 1   15   16    2 o   38.539   9.1914   5.5247   2.9039   7.0125   3.3332   0.8387   5.9153   43.404   11.318   33.674   14.485 9.729195 18.38282 
1 1 1   15   16    3 o   33.343   8.0510   3.6867   2.2024   2.5414   3.0506   4.9336   3.1831   29.796   11.214   36.890   11.555 -7.094316 16.10192 
1 1 1   15   16    4 o   85.774   6.9897   26.310   3.5046   26.591   4.0831   25.522   6.8300   87.802   6.9245   83.746   12.144 4.055862 13.97940 
1 1 1   15   16    5 o   64.045   8.9212   16.642   3.1648   17.933   3.6349   12.599   6.4344   71.914   7.5264   56.177   16.177 15.73727 17.84237 
1 1 1   16    0    0 o  397.519   10.235  535.128   27.283   0.0000   0.0000  535.128   27.283  397.519   10.235  397.519   10.235 -0.000000 0.000000 
1 1 1   16    0    1 o   23.848   15.326   0.3544   5.6092   0.3544   5.6092   0.0000   0.0000   23.848   15.326   23.848   15.326 -0.000000 0.000000 
1 1 1   16    0    2 o   41.651   19.334   8.8372   5.9905   8.8372   5.9905   0.0000   0.0000   41.651   19.334   41.651   19.334 -0.000000 0.000000 
1 1 1   16    0    3 o   77.082   14.460   22.354   6.7147   22.354   6.7147   0.0000   0.0000   77.082   14.460   77.082   14.460 -0.000000 0.000000 
1 1 1   16    0    4 o   32.393   18.202   5.0173   5.9956   5.0173   5.9956   0.0000   0.0000   32.393   18.202   32.393   18.202 -0.000000 0.000000 
1 1 1   16    0    5 o   62.883   18.325   16.669   6.7190   16.669   6.7190   0.0000   0.0000   62.883   18.325   62.883   18.325 -0.000000 0.000000 
1 1 1   16    0    6 o   33.107   18.347   5.3605   5.9917   0.0000   0.0000   5.3605   5.9917   33.107   18.347   33.107   18.347 -0.000000 0.000000 
1 1 1   16    0    7 o   80.780   13.314   24.042   6.6332   0.0000   0.0000   24.042   6.6332   80.780   13.314   80.780   13.314 -0.000000 0.000000 
1 1 1   16    0    8 o   15.483   11.188 -11.1905   6.0296   0.0000   0.0000 -11.1905   6.0296   15.483   11.188   15.483   11.188 -0.000000 0.000000 
1 1 1   16    0    9 o  141.243   6.4920   68.551   6.0934   65.031   8.5239   72.230   8.7140  137.436   9.3340  145.051   9.0256 -0.000000 0.000000 
1 1 1   16    0   10 o   51.416   12.766   12.051   4.2292   15.945   6.1188   8.4894   5.8520   62.165   16.954   40.668   19.092 -0.000000 0.000000 
1 1 1   16    0   11 o  187.061   6.1500  119.625   7.6875  119.857   10.932  119.398   10.813  187.226   8.7377  186.895   8.6569 -0.000000 0.000000 
1 1 1   16    0   12 o  112.044   7.3347   43.963   5.3997   42.244   7.7506   45.585   7.5270  109.691   10.759  114.397   9.9718 -0.000000 0.000000 
1 1 1   16    0   13 o  210.781   6.0931  151.693   8.5876  146.119   12.142  157.273   12.148  206.822   8.7777  214.740   8.4531 -0.000000 0.000000 
1 1 1   16    0   14 o  173.055   6.2286  102.764   7.1930  105.268   10.359  100.433   9.9954  175.081   8.8621  171.029   8.7547 -0.000000 0.000000 
1 1 1   16    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   18 o   30.467   17.558   4.4897   5.7778   4.4897   5.7778   0.0000   0.0000   30.467   17.558   30.467   17.558 -0.000000 0.000000 
1 1 1   16    0   19 o   19.194   9.2318  -2.2545   3.2059   0.0048   5.7598  -3.2686   3.8589   23.177   15.127   15.211   10.586 -0.000000 0.000000 
1 1 1   16    1    0 o   55.273   13.793   12.169   4.4298   0.0000   0.0000   12.169   4.4298   55.273   13.793   55.273   13.793 -0.000000 0.000000 
1 1 1   16    1    1 o   28.150   8.0919   1.2935   2.3314   0.2512   4.0353   1.8157   2.8564   28.414   12.086   27.886   10.763 0.5274296 16.18384 
1 1 1   16    1    2 o  137.852   5.5184   64.302   4.8427   63.295   5.9462   66.287   8.3457  136.580   6.4827  139.124   8.9324 -2.543884 11.03689 
1 1 1   16    1    3 f  139.132   4.7579   64.101   4.3204   59.271   5.4165   72.548   7.1631  132.246   6.0988  146.019   7.3046 -13.77277 9.515886 
1 1 1   16    1    4 o   81.325   7.3163   22.517   3.7787   21.936   4.6197   23.691   6.5683   80.090   8.5891   82.560   11.847 -2.470261 14.63259 
1 1 1   16    1    5 o   32.568   9.5013   0.9078   3.2529  -0.3431   4.0303   3.2454   5.5097   27.391   11.869   37.745   14.840 -10.35440 19.00258 
1 1 1   16    1    6 o   97.896   6.8103   34.313   4.1449   37.159   5.1241   28.927   7.0498  104.493   7.3020   91.299   11.498 13.19364 13.62065 
1 1 1   16    1    7 o   97.220   10.636   32.663   6.9442   32.663   6.9442   0.0000   0.0000   97.220   10.636  ?   ?       ?      ? 
1 1 1   16    1    8 o  105.787   10.004   38.570   7.1075   38.570   7.1075   0.0000   0.0000  105.787   10.004  ?   ?       ?      ? 
1 1 1   16    1    9 o  116.872   6.1118   46.183   4.6132   49.022   7.7538   44.627   5.7396  119.322   9.6761  114.421   7.4693 4.900307 12.22366 
1 1 1   16    1   10 o  159.507   6.2312   87.319   6.6733   84.745   9.3825   89.954   9.4935  157.096   8.8932  161.918   8.7305 -4.821625 12.46240 
1 1 1   16    1   11 o  170.916   5.3671  100.500   5.7758  101.766   7.0662   97.951   10.026  173.091   6.0788  168.741   8.8470 4.349487 10.73414 
1 1 1   16    1   12 o   38.410   9.2560   4.7510   2.9642   6.6840   4.1159   2.6681   4.2725   43.211   13.070   33.609   13.110 9.601582 18.51208 
1 1 1   16    1   13 o  121.057   5.7294   49.369   4.4231   52.984   7.6617   47.563   5.4170  123.967   9.2029  118.148   6.8272 5.818756 11.45882 
1 1 1   16    1   14 o  101.734   7.2862   36.216   4.9716   34.163   7.0304   38.270   7.0314   98.729   10.603  104.740   9.9962 -6.011406 14.57245 
1 1 1   16    1   15 o   60.949   10.486   14.104   4.3402   18.031   6.1062   10.093   6.1704   69.933   13.490   51.966   16.058 17.96697 20.97253 
1 1 1   16    1   16 o   81.954   10.893   23.678   5.9952   23.678   5.9952   0.0000   0.0000   81.954   10.893  ?   ?       ?      ? 
1 1 1   16    1   17 o   42.231   15.804   5.6827   6.0426   5.6827   6.0426   0.0000   0.0000   42.231   15.804  ?   ?       ?      ? 
1 1 1   16    1   18 f   34.291   9.9015   1.5985   3.4442   4.9496   6.0549  -0.0044   4.1876   40.657   15.677   27.925   12.099 12.73248 19.80292 
1 1 1   16    1   19 o   70.141   9.2357   17.912   4.0954   21.727   6.7210   15.659   5.1651   75.605   13.743   64.676   12.342 10.92908 18.47146 
1 1 1   16    2    0 f   62.580   11.338   14.547   4.3010   0.0000   0.0000   14.547   4.3010   62.580   11.338   62.580   11.338 -0.000000 0.000000 
1 1 1   16    2    1 o  110.287   4.9581   41.352   3.6713   41.829   5.1557   40.860   5.2292  110.951   6.9193  109.623   7.1030 1.327736 9.916153 
1 1 1   16    2    2 o   91.733   5.6024   28.646   3.4083   35.079   4.9726   22.946   4.6807  101.537   7.2923   81.929   8.5071 19.60838 11.20480 
1 1 1   16    2    3 o   60.363   7.9106   12.868   3.1207   10.706   4.3685   15.122   4.4597   54.445   12.245   66.281   10.019 -11.83639 15.82124 
1 1 1   16    2    4 o   45.342   7.9435   6.2772   3.0543   13.756   4.3903  -0.7378   4.2519   63.164   10.350   27.519   12.053 35.64425 15.88708 
1 1 1   16    2    5 o   35.732   8.7446   4.1115   2.5329   4.5190   3.2195   3.4494   4.1035   36.369   11.649   35.095   13.045 1.273785 17.48926 
1 1 1   16    2    6 o   37.439   9.3068   4.5385   3.0052   6.2593   3.4931  -0.3638   5.8957   41.854   11.877   33.023   14.332 8.831837 18.61366 
1 1 1   16    2    7 o  154.802   5.8250   84.015   5.8438   92.030   7.5819   72.286   9.1721  164.546   6.8612  145.058   9.4153 19.48828 11.65006 
1 1 1   16    2    8 f   36.784   10.020   2.9712   3.1595   2.1828   3.6836   5.1653   6.1453   31.140   12.166   42.429   15.926 -11.28919 20.04094 
1 1 1   16    2    9 o   73.998   5.7336   18.641   2.8435   20.150   4.1775   17.339   3.8814   76.778   8.1019   71.219   8.1151 5.558350 11.46713 
1 1 1   16    2   10 f  123.738   4.7812   52.062   3.9705   54.789   5.6947   49.482   5.5390  126.909   6.6817  120.568   6.8407 6.340454 9.562438 
1 1 1   16    2   11 o   59.073   8.0421   12.547   3.1035   10.057   4.4271   14.952   4.3520   52.415   12.708   65.731   9.8589 -13.31555 16.08411 
1 1 1   16    2   12 o  115.666   6.3619   46.644   4.8614   41.315   7.2837   50.925   6.5283  109.331   9.9201  122.002   7.9678 -12.67065 12.72378 
1 1 1   16    2   13 o   98.767   7.5774   34.098   4.9999   30.144   7.0533   38.092   7.0885   92.785   11.319  104.749   10.077 -11.96343 15.15477 
1 1 1   16    2   14 o  142.105   6.3626   70.288   6.0381   77.006   8.4301   63.211   8.6527  149.391   8.4026  134.820   9.5566 14.57082 12.72526 
1 1 1   16    2   15 f   43.608   10.889   6.4144   4.0147   7.5954   5.4242   4.9837   5.9702   45.994   15.150   41.221   15.647 4.772938 21.77893 
1 1 1   16    2   16 o   55.325   9.1539   11.022   3.1526   10.376   3.7932   12.465   5.6688   53.368   10.951   57.281   14.672 -3.913170 18.30773 
1 1 1   16    2   17 o   47.082   9.6915   8.4438   3.0966   8.9456   3.6357   7.1178   5.9098   49.283   11.235   44.881   15.795 4.402298 19.38309 
1 1 1   16    2   18 o  117.915   6.4381   46.912   5.0007   59.078   8.0734   39.339   6.3698  129.777   9.2633  106.053   8.9436 23.72350 12.87620 
1 1 1   16    2   19 o   67.658   9.3493   16.310   3.9714   21.954   6.7361   13.303   4.9169   76.019   13.698   59.297   12.728 16.72138 18.69868 
1 1 1   16    3    0 o   15.918   11.036  -3.3686   4.0893   0.0000   0.0000  -3.3686   4.0893   15.918   11.036   15.918   11.036 -0.000000 0.000000 
1 1 1   16    3    1 o   40.725   9.2856   5.6173   2.9324   4.2000   4.1080   7.0900   4.1873   36.897   13.149   44.552   13.114 -7.654137 18.57120 
1 1 1   16    3    2 o   53.971   8.5995   10.571   3.0634   8.2807   4.3306   12.865   4.3339   47.854   13.095   60.089   11.150 -12.23438 17.19899 
1 1 1   16    3    3 o   88.332   5.3871   27.504   3.0818   21.497   4.6592   32.176   4.1090   79.255   8.7537   97.409   6.2812 -18.15395 10.77410 
1 1 1   16    3    4 o   44.315   9.4006   6.9728   3.0319   7.8050   4.3067   6.1550   4.2691   46.543   13.181   42.086   13.407 4.456730 18.80121 
1 1 1   16    3    5 o  100.364   4.6205   34.212   3.1091   34.574   4.2883   33.810   4.5141  100.959   6.3249   99.769   6.7373 1.189201 9.240957 
1 1 1   16    3    6 o   28.609   9.1163  -2.0950   3.4432  -2.5643   4.1804  -1.1049   6.0716   24.691   11.285   32.527   14.321 -7.835793 18.23268 
1 1 1   16    3    7 o   62.385   10.719   14.236   4.4430   12.510   6.0049   16.325   6.6046   58.222   15.196   66.548   15.122 -8.325642 21.43773 
1 1 1   16    3    8 o   45.217   8.1526   7.4660   2.5815   4.6040   3.7374   10.077   3.5699   37.267   12.582   53.167   10.371 -15.89964 16.30519 
1 1 1   16    3    9 o   87.070   8.6456   27.207   4.7782   34.622   6.7966   19.961   6.7189  100.112   10.109   74.027   14.028 26.08434 17.29129 
1 1 1   16    3   10 o  175.805   6.0275  106.093   7.1160  107.734   10.099  104.475   10.028  177.172   8.4878  174.439   8.5604 2.732773 12.05500 
1 1 1   16    3   11 f  135.063   6.2517   62.787   5.6635   66.541   8.0291   59.070   7.9898  139.173   8.5905  130.953   9.0851 8.220703 12.50345 
1 1 1   16    3   12 o   53.396   8.7911   11.062   2.9560   7.6617   5.5376   12.417   3.4957   46.651   15.304   60.140   8.6551 -13.48920 17.58221 
1 1 1   16    3   13 o  125.502   6.5539   54.608   5.5173   56.303   7.7031   52.822   7.9060  127.618   8.9879  123.385   9.5412 4.232780 13.10790 
1 1 1   16    3   14 o  158.583   5.4513   86.683   5.4892   87.375   6.7651   85.350   9.3916  160.101   6.2920  157.064   8.9037 3.037033 10.90253 
1 1 1   16    3   15 f  119.805   4.8260   49.133   3.8766   52.278   5.4812   45.985   5.4835  123.716   6.5971  115.893   7.0454 7.823250 9.651934 
1 1 1   16    3   16 o  102.626   5.0814   36.194   3.4952   36.531   4.8083   35.816   5.0895  103.211   6.9370  102.040   7.4269 1.170494 10.16277 
1 1 1   16    3   17 o   29.325   8.1482   1.8969   2.3938   3.0089   3.3144   0.6844   3.4610   31.760   11.740   26.891   11.302 4.869183 16.29638 
1 1 1   16    3   18 o  130.180   4.3028   57.867   3.7560   62.136   5.4789   54.082   5.1590  134.708   6.0563  125.652   6.1137 9.056061 8.605610 
1 1 1   16    4    0 o   46.646   11.040   8.5070   3.0029   0.0000   0.0000   8.5070   3.0029   46.646   11.040   46.646   11.040 -0.000000 0.000000 
1 1 1   16    4    1 o   29.857   8.6606   0.6967   2.9099   3.0056   4.0389  -1.7952   4.1960   33.934   12.872   25.780   11.590 8.154579 17.32130 
1 1 1   16    4    2 o  242.255   4.3691  199.386   7.0803  204.391   9.6703  193.603   10.395  245.654   5.8617  238.855   6.4804 6.799088 8.738122 
1 1 1   16    4    3 o  129.764   4.6361   57.169   4.0366   60.225   5.7356   54.170   5.6821  133.231   6.4103  126.296   6.6993 6.934906 9.272137 
1 1 1   16    4    4 o   86.819   5.4566   25.625   3.1353   26.111   4.8850   25.285   4.0886   87.411   8.3215   86.228   7.0605 1.183647 10.91322 
1 1 1   16    4    5 o  156.594   6.2143   83.680   6.5170   80.054   8.8276   88.025   9.6617  152.946   8.5944  160.242   8.9781 -7.296127 12.42859 
1 1 1   16    4    6 o  157.100   6.1492   84.419   6.4832   80.557   8.9965   88.592   9.3510  153.353   8.7356  160.847   8.6567 -7.494705 12.29833 
1 1 1   16    4    7 o   54.189   10.940   10.910   4.2352   12.715   5.6668   8.6271   6.3744   58.793   14.454   49.584   16.427 9.209629 21.88083 
1 1 1   16    4    8 o  108.833   9.8140   40.836   7.1729   40.836   7.1729   0.0000   0.0000  108.833   9.8140  ?   ?       ?      ? 
1 1 1   16    4    9 o  130.334   8.9731   58.408   7.8540   58.408   7.8540   0.0000   0.0000  130.334   8.9731  ?   ?       ?      ? 
1 1 1   16    4   10 o  108.007   6.9098   40.412   4.9847   45.682   7.1158   35.334   6.9850  115.110   9.2049  100.903   10.308 14.20723 13.81959 
1 1 1   16    4   11 f   62.017   10.015   14.178   4.1409   18.612   5.9632   10.049   5.7546   71.765   12.844   52.269   15.371 19.49603 20.03091 
1 1 1   16    4   12 o   91.310   7.7379   29.123   4.7055   33.936   6.7536   24.581   6.5598   98.888   10.170   83.733   11.665 15.15468 15.47584 
1 1 1   16    4   13 o  163.889   4.3454   91.511   4.7817   94.128   6.7966   88.945   6.7285  166.231   6.0882  161.546   6.2020 4.684921 8.690789 
1 1 1   16    4   14 o  121.200   4.6048   50.788   3.6951   57.711   5.0835   43.031   5.3806  130.271   5.8106  112.129   7.1453 18.14265 9.209693 
1 1 1   16    4   15 o  178.232   4.3490  108.282   5.2023  103.094   7.2679  113.734   7.4499  173.822   6.2260  182.642   6.0738 -8.819748 8.697927 
1 1 1   16    4   16 o   34.887   8.4157   3.1432   2.6028   0.0492   3.4583   7.1852   3.9529   25.725   11.071   44.050   12.678 -18.32573 16.83137 
1 1 1   16    4   17 o  206.937   4.1980  146.300   5.8329  150.432   8.2840  142.237   8.2144  209.870   5.8775  204.004   5.9958 5.866211 8.396098 
1 1 1   16    4   18 o   37.754   8.4636   5.1001   2.4434   3.8712   3.3983   6.4153   3.5156   34.026   11.977   41.482   11.961 -7.456406 16.92715 
1 1 1   16    5    0 f  206.051   8.4017  144.553   11.582   0.0000   0.0000  144.553   11.582  206.051   8.4017  206.051   8.4017 -0.000000 0.000000 
1 1 1   16    5    1 o   96.156   7.1149   31.838   4.5933   32.489   6.5876   31.222   6.4080   97.102   10.102   95.209   10.022 1.893265 14.22990 
1 1 1   16    5    2 o  141.681   6.1061   66.862   5.7020   51.564   7.4681   88.245   8.8293  122.629   9.0683  160.732   8.1795 -38.10375 12.21226 
1 1 1   16    5    3 o  163.763   6.0077   91.378   6.5707   78.812   9.0138  105.627   9.5984  151.667   8.8496  175.858   8.1273 -24.19077 12.01536 
1 1 1   16    5    4 o   84.111   7.4402   24.111   4.1727   21.562   5.5182   27.514   6.3766   79.019   10.399   89.204   10.644 -10.18483 14.88043 
1 1 1   16    5    5 o   66.839   13.619   16.242   5.9055   16.242   5.9055   0.0000   0.0000   66.839   13.619  ?   ?       ?      ? 
1 1 1   16    5    6 o  162.623   8.4324   90.513   9.2093   90.513   9.2093   0.0000   0.0000  162.623   8.4324  ?   ?       ?      ? 
1 1 1   16    5    7 o   39.797   15.029   4.4168   5.4909   4.4168   5.4909   0.0000   0.0000   39.797   15.029  ?   ?       ?      ? 
1 1 1   16    5    8 o   60.944   14.211   13.698   5.7091   13.698   5.7091   0.0000   0.0000   60.944   14.211  ?   ?       ?      ? 
1 1 1   16    5    9 o  111.096   9.4869   42.619   7.0781   42.619   7.0781   0.0000   0.0000  111.096   9.4869  ?   ?       ?      ? 
1 1 1   16    5   10 o   66.417   13.657   16.144   5.8881   16.144   5.8881   0.0000   0.0000   66.417   13.657  ?   ?       ?      ? 
1 1 1   16    5   11 o   90.143   6.6791   26.720   3.9131   23.153   4.8462   33.402   6.6332   82.066   8.7931   98.220   10.056 -16.15407 13.35824 
1 1 1   16    5   12 o  121.644   4.7954   50.544   3.9081   55.297   5.5962   46.020   5.4601  127.296   6.5462  115.992   7.0094 11.30432 9.590868 
1 1 1   16    5   13 o   60.485   7.5482   13.047   2.9877   14.121   4.1788   11.925   4.2732   63.703   9.7678   57.266   11.510 6.437130 15.09640 
1 1 1   16    5   14 o  170.839   4.3326   99.465   4.9703   99.913   6.9853   99.006   7.0736  171.250   6.0738  170.427   6.1803 0.8228302 8.665273 
1 1 1   16    5   15 o   89.520   5.3934   28.237   3.1583   23.720   4.7799   31.738   4.2077   82.711   8.6052   96.328   6.5043 -13.61641 10.78680 
1 1 1   16    5   16 o   34.356   8.4925   3.8250   2.5333   5.4262   3.3115   1.5658   3.9335   38.662   11.730   30.049   12.284 8.613468 16.98509 
1 1 1   16    5   17 o  124.953   4.4067   53.517   3.6964   51.911   5.2357   55.112   5.2193  123.042   6.3362  126.864   6.1261 -3.822113 8.813412 
1 1 1   16    5   18 o   55.338   7.1519   11.022   2.5605   7.8365   3.4850   14.758   3.7745   45.772   11.385   64.903   8.6597 -19.13137 14.30384 
1 1 1   16    6    0 o   72.523   11.800   19.280   5.2906   0.0000   0.0000   19.280   5.2906   72.523   11.800   72.523   11.800 -0.000000 0.000000 
1 1 1   16    6    1 o  177.943   5.7144  107.540   6.8065   96.836   9.2624  120.106   10.036  168.330   8.1935  187.556   7.9676 -19.22609 11.42873 
1 1 1   16    6    2 o  150.581   5.7834   77.182   5.8244   74.261   7.8317   80.796   8.7125  147.492   7.9067  153.669   8.4424 -6.176163 11.56673 
1 1 1   16    6    3 o   84.613   7.4480   24.725   4.1726   24.579   5.4593   24.931   6.4707   84.516   9.6186   84.711   11.374 -0.1950760 14.89597 
1 1 1   16    6    4 o   97.520   6.7979   32.639   4.4149   32.014   5.8535   33.463   6.7237   96.583   9.0245   98.457   10.169 -1.874001 13.59583 
1 1 1   16    6    5 o  243.104   8.3276  202.245   13.596  202.245   13.596   0.0000   0.0000  243.104   8.3276  ?   ?       ?      ? 
1 1 1   16    6    6 o   82.455   9.8795   23.469   5.4707   23.469   5.4707   0.0000   0.0000   82.455   9.8795  ?   ?       ?      ? 
1 1 1   16    6    7 o  103.335   8.6390   36.673   5.9952   36.673   5.9952   0.0000   0.0000  103.335   8.6390  ?   ?       ?      ? 
1 1 1   16    6    8 o   41.722   13.389   6.1079   4.2514   6.1079   4.2514   0.0000   0.0000   41.722   13.389  ?   ?       ?      ? 
1 1 1   16    6    9 o  139.097   5.4304   63.049   4.5838   59.255   5.3570   73.419   8.8566  132.115   6.0378  146.080   9.0278 -13.96523 10.86079 
1 1 1   16    6   10 o   42.596   9.8614   3.9834   3.3297   0.6303   3.9761   11.854   6.0918   28.779   12.106   56.413   15.570 -27.63455 19.72270 
1 1 1   16    6   11 o   23.930   7.2744  -0.0310   2.0693   0.1860   3.2711  -0.1757   2.6719   25.449   10.854   22.412   9.6878 3.036390 14.54887 
1 1 1   16    6   12 o   89.686   5.6102   27.637   3.3721   30.141   4.8479   25.289   4.6936   93.678   7.7059   85.693   8.1558 7.984512 11.22040 
1 1 1   16    6   13 f   42.145   8.5258   6.1100   2.8208   2.0424   3.9719   10.249   4.0067   31.328   12.510   52.962   11.587 -21.63369 17.05155 
1 1 1   16    6   14 o   84.865   5.7777   24.970   3.2776   22.575   4.6793   27.276   4.5923   80.718   8.6320   89.012   7.6822 -8.294189 11.55546 
1 1 1   16    6   15 o   30.622   7.9717   2.7805   2.1678   2.1561   3.2559   3.2777   2.9054   29.515   11.464   31.729   11.080 -2.214214 15.94338 
1 1 1   16    6   16 o   95.229   5.0492   31.420   3.2065   33.480   4.3854   29.055   4.7003   98.772   6.6111   91.686   7.6336 7.086517 10.09849 
1 1 1   16    6   17 o   57.462   7.1086   12.021   2.6369   14.704   3.7309   9.3434   3.7274   64.844   8.5675   50.079   11.346 14.76481 14.21728 
1 1 1   16    7    0 o  182.094   7.8453  112.896   9.5534   0.0000   0.0000  112.896   9.5534  182.094   7.8453  182.094   7.8453 -0.000000 0.000000 
1 1 1   16    7    1 o   93.946   6.7253   30.036   4.2073   27.910   5.5331   32.952   6.4781   90.135   9.1407   97.757   9.8674 -7.621834 13.45059 
1 1 1   16    7    2 o   59.321   10.211   13.130   4.1162   16.745   5.7222   9.2535   5.9256   68.034   12.998   50.608   15.752 17.42620 20.42249 
1 1 1   16    7    3 o  142.319   5.8413   68.799   5.5610   63.112   7.4769   75.839   8.3191  135.808   8.1980  148.830   8.3233 -13.02206 11.68264 
1 1 1   16    7    4 o   45.679   9.9074   6.0307   3.6719   1.3091   4.7739   12.870   5.7459   32.362   13.413   58.995   14.585 -26.63284 19.81475 
1 1 1   16    7    5 o  133.188   6.2185   60.269   5.5622   60.269   5.5622   0.0000   0.0000  133.188   6.2185  ?   ?       ?      ? 
1 1 1   16    7    6 o   76.553   8.0064   20.076   4.1162   20.076   4.1162   0.0000   0.0000   76.553   8.0064  ?   ?       ?      ? 
1 1 1   16    7    7 o   27.388   7.9346  -1.5618   2.7082   3.9661   4.0037  -6.2247   3.6771   35.949   12.963   18.826   9.1540 17.12368 15.86915 
1 1 1   16    7    8 o   73.685   7.2587   16.891   2.9447   15.609   3.2728   22.338   6.7472   67.662   7.2025   79.707   12.605 -12.04575 14.51744 
1 1 1   16    7    9 o   85.479   6.7898   22.098   3.4399   19.024   3.9181   32.434   7.1853   74.547   7.8261   96.410   11.098 -21.86313 13.57958 
1 1 1   16    7   10 o   53.837   7.8679   10.465   2.7486   11.922   4.0315   9.1995   3.7571   57.480   10.841   50.193   11.405 7.286697 15.73571 
1 1 1   16    7   11 o  105.329   4.7050   37.888   3.3271   39.114   4.7212   36.678   4.6894  107.045   6.5674  103.614   6.7392 3.430519 9.410007 
1 1 1   16    7   12 o  107.980   4.8632   39.827   3.5249   41.075   5.0817   38.669   4.8937  109.602   6.9039  106.358   6.8513 3.243408 9.726451 
1 1 1   16    7   13 o   24.220   7.7112  -1.5829   2.6445  -2.2538   3.6877  -0.8728   3.7942   23.026   10.551   25.413   11.248 -2.387224 15.42244 
1 1 1   16    7   14 o   39.446   8.4868   5.2836   2.3789   7.2293   4.0095   4.2266   2.9553   44.174   12.784   34.718   11.165 9.456421 16.97364 
1 1 1   16    7   15 o   74.153   5.7999   18.920   2.8766   17.195   3.8699   21.050   4.3003   70.412   8.1839   77.893   8.2206 -7.481285 11.59974 
1 1 1   16    7   16 o   82.549   5.3376   23.827   2.9252   25.759   3.9660   21.522   4.3321   86.483   6.8285   78.614   8.2055 7.868416 10.67512 
1 1 1   16    8    0 o   95.243   7.0069   31.177   4.4260   0.0000   0.0000   31.177   4.4260   95.243   7.0069   95.243   7.0069 -0.000000 0.000000 
1 1 1   16    8    1 o  180.662   4.1564  110.541   5.0372  104.013   6.9557  117.740   7.3044  175.053   5.9167  186.272   5.8391 -11.21983 8.312775 
1 1 1   16    8    2 o  109.920   4.0046   40.979   2.9521   41.002   4.0708   40.952   4.2874  109.981   5.5115  109.857   5.8114 0.1241531 8.009288 
1 1 1   16    8    3 f   86.260   5.5732   25.156   3.2060   21.643   4.2867   29.614   4.8296   79.481   8.0309   93.040   7.7295 -13.55900 11.14636 
1 1 1   16    8    4 f  101.784   5.0822   35.066   3.4599   31.758   4.6579   39.139   5.1678   96.470   7.1896  107.098   7.1851 -10.62720 10.16446 
1 1 1   16    8    5 o   59.672   7.3789   12.641   2.8585   13.370   3.8479   11.744   4.2699   62.294   9.1979   57.050   11.541 5.243366 14.75788 
1 1 1   16    8    6 o   76.925   7.6321   20.091   3.5031   19.553   4.0831   21.593   6.8184   75.588   8.0436   78.262   12.973 -2.674049 15.26425 
1 1 1   16    8    7 o  109.907   5.8621   38.006   3.9091   33.985   4.5342   49.649   7.7151   99.902   6.7583  119.913   9.5804 -20.01047 11.72422 
1 1 1   16    8    8 o   83.694   7.1537   23.989   3.1705   23.747   3.5268   25.010   7.2391   83.510   6.2884   83.877   12.851 -0.3663101 14.30746 
1 1 1   16    8    9 o   61.633   8.7908   12.456   3.0325   11.383   3.4169   16.438   6.5806   57.348   8.8720   65.918   15.179 -8.570290 17.58153 
1 1 1   16    8   10 o  162.123   5.5186   91.221   5.4663   92.622   6.5339   87.954   9.9781  165.002   5.8965  159.244   9.3302 5.758087 11.03728 
1 1 1   16    8   11 o   37.661   9.5079   4.6915   2.9573   5.6250   3.4389   2.0412   5.7944   39.549   11.943   35.773   14.797 3.775471 19.01578 
1 1 1   16    8   12 o   64.988   6.1042   14.647   2.6519   16.429   3.7892   12.936   3.7127   68.968   8.1810   61.007   9.0618 7.960846 12.20840 
1 1 1   16    8   13 o  113.172   4.2309   43.546   3.1918   45.054   4.8501   42.394   4.2392  114.797   6.2911  111.547   5.6589 3.249954 8.461746 
1 1 1   16    8   14 o   40.839   8.5632   5.7671   2.6970   9.2152   3.9444   2.7395   3.6961   49.754   11.954   31.923   12.264 17.83085 17.12640 
1 1 1   16    8   15 o  139.643   4.2853   66.618   4.0127   61.903   5.5311   71.857   5.8304  134.410   6.1275  144.876   5.9925 -10.46660 8.570695 
1 1 1   16    9    0 o   77.745   7.9669   21.112   4.0596   0.0000   0.0000   21.112   4.0596   77.745   7.9669   77.745   7.9669 -0.000000 0.000000 
1 1 1   16    9    1 f   76.303   6.2749   20.830   3.0776   25.197   4.1308   15.382   4.6139   85.971   7.1548   66.635   10.310 19.33608 12.54972 
1 1 1   16    9    2 f   29.939   7.9754   2.1562   2.1575   3.4442   3.4550   1.3329   2.7623   33.604   12.050   26.274   10.451 7.329908 15.95087 
1 1 1   16    9    3 o  184.179   4.0542  113.881   4.9895  102.885   6.6725  127.827   7.5147  174.203   5.7035  194.154   5.7633 -19.95137 8.108402 
1 1 1   16    9    4 o   49.837   8.3141   8.7859   2.7400   6.8853   3.6196   11.337   4.1933   43.627   11.986   56.046   11.526 -12.41877 16.62811 
1 1 1   16    9    5 o  134.916   5.5990   60.941   4.5875   59.077   5.3980   65.790   8.7044  131.839   6.0967  137.992   9.3927 -6.152283 11.19795 
1 1 1   16    9    6 o   81.543   6.0739   22.747   3.3119   20.915   4.4411   25.042   4.9709   77.900   8.4892   85.186   8.6891 -7.286758 12.14772 
1 1 1   16    9    7 o   49.031   9.0557   8.3487   2.4378   8.2700   2.6500   8.7815   6.2181   49.011   8.0511   49.051   16.224 -0.4001236E-01 18.11143 
1 1 1   16    9    8 o   64.608   8.6157   15.678   2.6418   15.976   2.8788   14.090   6.6483   68.467   6.2610   60.750   16.054 7.716431 17.23143 
1 1 1   16    9    9 o   97.003   6.1066   31.289   3.1618   30.528   3.5125   34.537   7.2591   94.803   5.5170   99.203   10.896 -4.400200 12.21312 
1 1 1   16    9   10 o   39.489   9.7213   5.3089   2.9368   5.7998   3.3535   3.6940   6.0829   39.990   11.726   38.988   15.508 1.002495 19.44261 
1 1 1   16    9   11 o  103.671   5.0596   37.170   3.4936   39.955   4.7734   33.957   5.1270  108.060   6.5777   99.281   7.6896 8.778641 10.11911 
1 1 1   16    9   12 o   93.968   4.8925   30.333   3.0839   28.702   4.3624   31.964   4.3603   91.383   7.1083   96.553   6.7244 -5.170036 9.785006 
1 1 1   16    9   13 o   37.731   8.6116   4.7963   2.5851   2.7107   3.5295   7.2099   3.7968   31.460   12.009   44.002   12.346 -12.54184 17.22317 
1 1 1   16    9   14 o   35.253   7.9408   4.4895   2.1322   5.1196   2.7631   3.5619   3.3524   37.360   10.549   33.146   11.872 4.214050 15.88161 
1 1 1   16   10    0 o  137.704   6.4429   64.567   5.9285   0.0000   0.0000   64.567   5.9285  137.704   6.4429  137.704   6.4429 -0.000000 0.000000 
1 1 1   16   10    1 o  164.438   4.2171   92.121   4.6496   95.980   6.4951   88.066   6.6590  168.047   5.7552  160.828   6.1653 7.219315 8.434107 
1 1 1   16   10    2 o   34.350   8.8302   3.5481   2.6242   3.0521   3.5152   4.1724   3.9442   32.535   12.078   36.166   12.885 -3.631237 17.66049 
1 1 1   16   10    3 o   72.179   6.0570   18.046   2.9158   18.549   3.9363   17.434   4.3405   73.428   7.9825   70.931   9.1120 2.496887 12.11394 
1 1 1   16   10    4 o   82.771   5.6588   23.754   3.1039   24.826   4.1300   22.362   4.7050   85.120   7.2249   80.422   8.7115 4.698082 11.31767 
1 1 1   16   10    5 o  100.727   6.3534   33.980   3.8357   32.635   4.4692   37.740   7.4737   97.715   6.8105  103.739   10.728 -6.024628 12.70681 
1 1 1   16   10    6 o   57.227   9.9296   10.271   3.5189   7.4400   4.1047   18.121   6.8351   45.046   12.906   69.408   15.094 -24.36205 19.85926 
1 1 1   16   10    7 o   75.754   7.9227   21.386   2.8495   21.883   3.1361   19.033   6.8231   80.209   5.8221   71.298   14.737 8.910912 15.84530 
1 1 1   16   10    8 o   45.280   7.8024   7.1656   2.2860   6.1501   2.8544   8.9821   3.8174   41.126   10.344   49.434   11.683 -8.308331 15.60482 
1 1 1   16   10    9 o   55.739   9.1738   12.388   2.9298   13.244   3.2853   9.0634   6.4756   61.971   7.8938   49.508   16.563 12.46334 18.34760 
1 1 1   16   10   10 o  112.668   6.3843   46.433   4.3295   49.956   5.2233   38.700   7.7390  120.837   6.4366  104.499   11.028 16.33758 12.76853 
1 1 1   16   10   11 o   62.821   9.0820   17.589   3.4161   21.365   4.0314   7.9720   6.4335   78.673   7.6302   46.970   16.484 31.70323 18.16391 
1 1 1   16   10   12 o   55.431   9.3660   11.840   3.2926   12.539   3.9121   10.141   6.0974   59.658   9.7644   51.204   15.986 8.453690 18.73205 
1 1 1   16   10   13 o   66.670   6.7737   15.817   3.0037   17.723   4.1762   13.776   4.3234   71.137   8.7417   62.204   10.349 8.932995 13.54731 
1 1 1   16   11    0 f   19.967   12.224   1.2290   3.1331   0.0000   0.0000   1.2290   3.1331   19.967   12.224   19.967   12.224 -0.000000 0.000000 
1 1 1   16   11    1 o  187.952   4.1810  120.072   5.2745  114.886   7.3424  125.602   7.5821  183.748   5.9501  192.157   5.8754 -8.409515 8.362036 
1 1 1   16   11    2 o   71.571   6.0608   17.411   2.8854   14.501   3.8449   21.163   4.3655   64.766   8.8399   78.375   8.2940 -13.60944 12.12164 
1 1 1   16   11    3 o   87.508   5.0218   26.182   2.9258   30.973   4.2411   21.832   4.0414   95.246   6.6304   79.771   7.5439 15.47507 10.04350 
1 1 1   16   11    4 o   64.054   7.4525   14.740   3.0822   17.272   4.3097   12.088   4.4099   70.586   9.0914   57.523   11.811 13.06377 14.90496 
1 1 1   16   11    5 o  117.909   6.0918   47.607   4.3943   46.906   5.2191   49.313   8.1445  117.141   6.6343  118.677   10.219 -1.535660 12.18364 
1 1 1   16   11    6 o  179.160   5.4568  110.576   6.0535  110.712   7.2818  110.270   10.891  180.203   6.0171  178.117   9.1051 2.086914 10.91368 
1 1 1   16   11    7 o   39.358   9.8267   4.4056   2.5970   3.8852   2.8471   6.9838   6.3370   33.543   10.972   45.172   16.305 -11.62849 19.65338 
1 1 1   16   11    8 o   66.784   8.7970   20.242   3.0414   23.235   3.4544   9.9188   6.4148   82.452   6.2385   51.116   16.451 31.33558 17.59402 
1 1 1   16   11    9 o   89.496   6.2363   25.040   3.0126   23.275   3.3290   33.026   7.0807   82.545   6.0053   96.448   10.932 -13.90342 12.47259 
1 1 1   16   11   10 o   30.121   8.5115   1.9860   2.5919   2.6773   3.2838   0.8435   4.2214   30.789   11.624   29.454   12.437 1.334774 17.02306 
1 1 1   16   11   11 o   50.372   7.1113   8.5269   2.3288   5.7625   2.9402   13.181   3.8148   39.516   10.780   61.228   9.2775 -21.71175 14.22255 
1 1 1   16   11   12 o  141.813   5.0065   70.225   4.6404   73.097   5.9950   65.932   7.3294  145.976   6.1153  137.650   7.9286 8.325912 10.01300 
1 1 1   16   12    0 o   19.220   12.639  -0.5145   4.1329   0.0000   0.0000  -0.5145   4.1329   19.220   12.639   19.220   12.639 -0.000000 0.000000 
1 1 1   16   12    1 f   35.948   9.2564   3.9593   2.8648   3.4040   3.7431   4.7444   4.4511   33.742   12.475   38.155   13.678 -4.413139 18.51270 
1 1 1   16   12    2 o   78.164   5.9608   21.276   3.1084   22.718   4.2643   19.640   4.5407   81.172   7.8225   75.157   8.9963 6.014725 11.92163 
1 1 1   16   12    3 o   77.643   5.4077   20.828   2.7860   20.364   4.2526   21.177   3.6876   76.720   8.2537   78.565   6.9891 -1.844559 10.81533 
1 1 1   16   12    4 o   31.232   8.0616   2.1207   2.3891   5.3129   3.5670  -0.4765   3.2174   38.547   12.253   23.917   10.480 14.62948 16.12330 
1 1 1   16   12    5 o   30.964   9.1466   1.4087   3.0500   2.4275   3.5903  -1.2327   5.7811   31.014   12.040   30.914   13.772 0.9998322E-01 18.29317 
1 1 1   16   12    6 o   43.765   9.6894   7.4963   3.2268   9.0575   3.7347   2.8991   6.4086   49.508   11.459   38.023   15.627 11.48519 19.37878 
1 1 1   16   12    7 f   74.388   7.7218   20.094   2.6669   20.190   2.9075   19.585   6.6958   76.946   5.6266   71.830   14.382 5.115959 15.44353 
1 1 1   16   12    8 o   61.507   8.9878   16.069   3.0771   17.867   3.5079   10.069   6.4090   71.968   7.2580   51.046   16.445 20.92289 17.97551 
1 1 1   16   12    9 o   78.506   6.8583   18.792   3.0835   16.415   3.4587   27.997   6.8068   68.862   7.4791   88.150   11.498 -19.28832 13.71651 
1 1 1   16   12   10 o   71.512   8.4978   20.246   2.8462   20.984   3.1267   16.678   6.8756   78.257   5.9492   64.766   15.920 13.49177 16.99565 
1 1 1   16   13    0 o  131.510   5.4993   58.803   4.8376   0.0000   0.0000   58.803   4.8376  131.510   5.4993  131.510   5.4993 -0.000000 0.000000 
1 1 1   16   13    1 o   85.495   5.0276   24.996   2.8745   23.551   3.8558   26.805   4.3127   82.779   6.9359   88.210   7.2801 -5.431221 10.05520 
1 1 1   16   13    2 o   38.493   10.118   3.8173   2.8275   7.0647   6.6890   3.1108   3.1199   45.381   16.695   31.605   11.436 13.77593 20.23608 
1 1 1   16   13    3 o   55.963   7.3227   11.412   2.5063   10.821   4.3777   11.700   3.0569   53.783   12.377   58.142   7.8289 -4.359020 14.64531 
1 1 1   16   13    4 o   70.015   5.4054   16.836   2.4873   17.541   3.9788   16.384   3.1867   71.014   8.3430   69.017   6.8753 1.996758 10.81086 
1 1 1   16   13    5 o   56.449   11.407   12.612   4.5627   11.303   6.5808   13.822   6.3315   53.590   16.587   59.307   15.664 -5.717457 22.81431 
1 1 1   16   13    6 o   51.466   11.681   10.294   4.6502   7.9862   6.5644   12.618   6.5885   46.640   16.622   56.291   16.416 -9.650402 23.36200 
1 1 1   16   13    7 o   93.752   8.3261   32.077   5.1553   25.736   7.2625   38.517   7.3193   83.631   12.931  103.874   10.492 -20.24303 16.65221 
1 1 1   16   14    0 o  108.214   10.874   41.774   7.7192   0.0000   0.0000   41.774   7.7192  108.214   10.874  108.214   10.874 -0.000000 0.000000 
1 1 1   16   14    1 f   91.753   7.2162   30.145   3.9320   29.487   7.4947   30.395   4.6187   89.806   12.427   93.700   7.3399 -3.893997 14.43249 
1 1 1   16   14    2 o  140.073   5.8024   68.637   4.9744   67.901   9.0941   68.951   5.9422  138.433   9.7821  141.713   6.2437 -3.279739 11.60486 
1 1 1   16   14    3 o  142.761   5.5052   70.161   4.5778   72.196   9.1431   69.480   5.2884  142.928   9.5253  142.594   5.5224 0.3344116 11.01042 
1 1 1   17    0    1 o   82.110   13.055   24.799   6.6536   0.0000   0.0000   24.799   6.6536   82.110   13.055   82.110   13.055 -0.000000 0.000000 
1 1 1   17    0    2 o   24.132   14.381   2.2525   4.0999   0.0000   0.0000   2.2525   4.0999   24.132   14.381   24.132   14.381 -0.000000 0.000000 
1 1 1   17    0    3 o  144.161   9.3712   71.565   8.9848   0.0000   0.0000   71.565   8.9848  144.161   9.3712  144.161   9.3712 -0.000000 0.000000 
1 1 1   17    0    4 o   30.635   17.847   4.1533   6.0708   0.0000   0.0000   4.1533   6.0708   30.635   17.847   30.635   17.847 -0.000000 0.000000 
1 1 1   17    0    5 o   28.986   17.220   3.4178   5.8463   0.0000   0.0000   3.4178   5.8463   28.986   17.220   28.986   17.220 -0.000000 0.000000 
1 1 1   17    0    6 o  103.735   10.969   38.026   7.4464   0.0000   0.0000   38.026   7.4464  103.735   10.969  103.735   10.969 -0.000000 0.000000 
1 1 1   17    0    7 o   50.411   14.589   10.678   4.2855   0.0000   0.0000   10.678   4.2855   50.411   14.589   50.411   14.589 -0.000000 0.000000 
1 1 1   17    0    8 o   84.515   13.416   26.448   7.0401   0.0000   0.0000   26.448   7.0401   84.515   13.416   84.515   13.416 -0.000000 0.000000 
1 1 1   17    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   14 o   20.982   9.8948  -1.5053   3.8706  -4.0791   5.9304   0.4047   5.1088   19.439   13.432   22.525   14.533 -0.000000 0.000000 
1 1 1   17    0   15 o   72.297   8.8921   18.429   3.7283   23.931   6.6716   15.930   4.4959   79.389   13.750   65.205   11.279 -0.000000 0.000000 
1 1 1   17    1    0 o   69.851   15.254   18.994   6.2674   0.0000   0.0000   18.994   6.2674   69.851   15.254   69.851   15.254 -0.000000 0.000000 
1 1 1   17    1    1 o   85.381   5.9737   25.017   3.4248   24.946   4.8765   25.086   4.8111   85.246   8.5181   85.516   8.3773 -0.2700577 11.94730 
1 1 1   17    1    2 o   62.823   10.810   14.718   4.5314   13.025   6.4006   16.420   6.4162   59.029   15.823   66.616   14.733 -7.587101 21.62019 
1 1 1   17    1    3 o   52.127   10.989   9.5205   4.4024   4.8630   6.0957   14.598   6.3649   41.624   15.808   62.629   15.271 -21.00521 21.97877 
1 1 1   17    1    4 o   43.566   10.906   5.4363   4.2878   1.1159   6.0487   9.8002   6.0792   35.343   14.903   51.789   15.928 -16.44592 21.81297 
1 1 1   17    1    5 o   34.107   10.266  -0.2099   4.3252   3.3829   5.9686  -4.1831   6.2767   38.704   15.373   29.511   13.612 9.193018 20.53281 
1 1 1   17    1    6 o   41.425   15.759   4.9015   6.0654   4.9015   6.0654   0.0000   0.0000   41.425   15.759  ?   ?       ?      ? 
1 1 1   17    1    7 o  153.657   7.1851   80.849   7.4145   80.849   7.4145   0.0000   0.0000  153.657   7.1851  ?   ?       ?      ? 
1 1 1   17    1    8 o   34.439   14.567   1.1426   5.8080   1.1426   5.8080   0.0000   0.0000   34.439   14.567  ?   ?       ?      ? 
1 1 1   17    1    9 o   66.324   14.720   16.501   6.3854   16.501   6.3854   0.0000   0.0000   66.324   14.720  ?   ?       ?      ? 
1 1 1   17    1   10 o   61.187   10.692   14.234   4.3937   16.277   6.1912   12.161   6.2363   65.878   14.396   56.495   15.813 9.383186 21.38418 
1 1 1   17    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   12 o   86.945   11.883   27.023   6.9387   27.023   6.9387   0.0000   0.0000   86.945   11.883  ?   ?       ?      ? 
1 1 1   17    1   13 o   64.576   10.584   16.011   4.5008   15.074   6.2501   17.021   6.4865   62.529   15.063   66.622   14.874 -4.092896 21.16883 
1 1 1   17    1   14 o   40.301   10.804   4.9844   3.9953   6.1752   6.0992   4.0895   5.2876   42.858   15.909   37.744   14.623 5.113598 21.60870 
1 1 1   17    1   15 o  112.224   6.3152   43.792   4.4043   45.429   7.9322   43.062   5.2957  112.800   10.471  111.647   7.0629 1.152565 12.63042 
1 1 1   17    2    0 o  152.742   9.0097   80.096   9.1683   0.0000   0.0000   80.096   9.1683  152.742   9.0097  152.742   9.0097 -0.000000 0.000000 
1 1 1   17    2    1 f   73.922   9.8315   19.711   4.7239   26.213   6.9210   14.040   6.4636   86.533   11.910   61.311   15.646 25.22156 19.66307 
1 1 1   17    2    2 o  132.688   6.6351   60.591   5.9033   56.037   8.2063   65.475   8.4983  127.453   9.5875  137.923   9.1749 -10.47055 13.27020 
1 1 1   17    2    3 f   97.578   7.9078   33.167   5.1598   33.267   6.9927   33.047   7.6452   97.907   10.635   97.250   11.706 0.6571884 15.81556 
1 1 1   17    2    4 o   49.197   11.292   8.3828   4.4521   11.863   6.2723   4.8487   6.3204   56.437   15.880   41.957   16.057 14.48049 22.58326 
1 1 1   17    2    5 o   34.881   10.367   0.4878   4.2109  -2.2427   5.6924   3.7879   6.2580   29.865   13.457   39.897   15.774 -10.03172 20.73423 
1 1 1   17    2    6 o   66.697   10.422   16.569   4.5430   14.939   6.2358   18.412   6.6321   63.059   14.952   70.335   14.522 -7.275509 20.84327 
1 1 1   17    2    7 o  111.196   9.7572   43.055   7.2863   43.055   7.2863   0.0000   0.0000  111.196   9.7572  ?   ?       ?      ? 
1 1 1   17    2    8 o   37.860   15.311   2.9996   6.0330   2.9996   6.0330   0.0000   0.0000   37.860   15.311  ?   ?       ?      ? 
1 1 1   17    2    9 o   63.278   15.498   15.189   6.5339   15.189   6.5339   0.0000   0.0000   63.278   15.498  ?   ?       ?      ? 
1 1 1   17    2   10 o   30.896   13.799  -1.5268   5.8429  -1.5268   5.8429   0.0000   0.0000   30.896   13.799  ?   ?       ?      ? 
1 1 1   17    2   11 o   45.587   9.5612   5.6881   3.1764   13.590   5.8256   2.3448   3.7892   59.794   14.628   31.380   12.317 28.41343 19.12246 
1 1 1   17    2   12 o   32.126   9.3750   1.6943   3.0933   1.9603   5.5020   1.5714   3.7404   34.706   14.393   29.546   12.017 5.159975 18.75007 
1 1 1   17    2   13 o   73.546   14.448   20.541   6.8816   20.541   6.8816   0.0000   0.0000   73.546   14.448  ?   ?       ?      ? 
1 1 1   17    2   14 o   27.986   8.7743  -3.0245   3.0039   3.3244   5.7903  -5.3623   3.5136   37.225   15.019   18.747   9.0764 18.47760 17.54866 
1 1 1   17    3    0 o  114.554   10.102   45.727   7.6328   0.0000   0.0000   45.727   7.6328  114.554   10.102  114.554   10.102 -0.000000 0.000000 
1 1 1   17    3    1 o   35.236   10.176   1.4615   3.9562  -1.4603   5.5886   4.3967   5.6014   30.589   13.589   39.884   15.151 -9.294676 20.35284 
1 1 1   17    3    2 o   47.796   10.953   7.5795   4.1978   4.0259   5.7120   11.753   6.1899   39.381   15.215   56.212   15.761 -16.83051 21.90651 
1 1 1   17    3    3 o   38.318   10.373   2.4085   4.1531   7.6878   5.8525  -2.9468   5.8944   46.931   15.745   29.704   13.507 17.22752 20.74520 
1 1 1   17    3    4 o   46.257   10.973   7.4009   4.0789   9.2053   5.7444   5.5660   5.7927   50.162   15.493   42.353   15.543 7.809834 21.94546 
1 1 1   17    3    5 o  123.484   6.0754   53.911   4.6971   56.716   5.7860   48.487   8.0441  128.945   6.6816  118.024   10.149 10.92062 12.15081 
1 1 1   17    3    6 o   77.680   9.0711   20.904   4.7322   20.904   4.7322   0.0000   0.0000   77.680   9.0711  ?   ?       ?      ? 
1 1 1   17    3    7 o   31.071   12.601   1.7518   4.0989   1.7518   4.0989   0.0000   0.0000   31.071   12.601  ?   ?       ?      ? 
1 1 1   17    3    8 o   51.016   11.433   9.5432   4.4234   7.8372   6.0916   11.446   6.4336   47.048   16.062   54.983   16.275 -7.935390 22.86681 
1 1 1   17    3    9 o   32.896   9.6401   0.9292   3.1479  -0.1886   3.6774   3.9938   6.0890   26.181   11.341   39.611   15.592 -13.43047 19.28026 
1 1 1   17    3   10 o  116.231   6.0300   44.831   4.4094   41.543   5.2908   52.308   7.9786  110.051   7.1587  122.412   9.7054 -12.36121 12.05993 
1 1 1   17    3   11 o   92.249   4.9432   29.102   3.0299   29.881   4.6602   28.531   3.9878   93.183   7.4468   91.316   6.5027 1.867249 9.886370 
1 1 1   17    3   12 o   33.311   8.7907   3.2863   2.6288   2.8313   4.0721   3.6114   3.4422   33.018   12.821   33.604   12.030 -0.5856438 17.58149 
1 1 1   17    3   13 o   89.843   5.1358   27.729   3.0379   27.304   3.9160   28.371   4.8145   89.206   6.5366   90.480   7.9233 -1.273773 10.27158 
1 1 1   17    3   14 o   46.589   10.896   8.1401   4.0212   6.3194   5.6613   9.9940   5.7128   42.538   15.403   50.639   15.416 -8.100937 21.79228 
1 1 1   17    4    0 o   63.822   11.365   15.139   4.4108   0.0000   0.0000   15.139   4.4108   63.822   11.365   63.822   11.365 -0.000000 0.000000 
1 1 1   17    4    1 f   84.857   6.6528   23.427   3.4332   21.651   4.0082   28.321   6.6524   79.590   7.4990   90.124   10.991 -10.53390 13.30562 
1 1 1   17    4    2 o   68.413   6.6840   16.459   3.0100   14.168   4.5100   18.299   4.0420   63.812   10.524   73.014   8.2431 -9.201817 13.36809 
1 1 1   17    4    3 f  160.264   4.5071   87.188   4.8431   92.298   7.0969   82.733   6.6258  164.631   6.4190  155.897   6.3286 8.733749 9.014114 
1 1 1   17    4    4 o   70.380   7.0325   17.252   3.3213   17.670   4.6474   16.815   4.7483   71.311   9.7042   69.448   10.181 1.863350 14.06490 
1 1 1   17    4    5 o   70.894   6.2113   17.696   2.8727   15.816   4.4856   19.004   3.7404   67.362   9.9156   74.427   7.4834 -7.065605 12.42258 
1 1 1   17    4    6 o   55.513   10.040   10.523   3.5494   8.5665   4.2509   15.027   6.4502   48.122   12.893   62.905   15.394 -14.78329 20.08015 
1 1 1   17    4    7 o   31.620   9.5653   0.0893   3.3735  -0.9461   4.0652   2.3797   6.0460   26.320   11.646   36.919   15.177 -10.59849 19.13059 
1 1 1   17    4    8 o  133.802   6.7377   62.896   5.9726   72.490   8.3116   52.652   8.5883  144.915   8.5405  122.689   10.423 22.22617 13.47545 
1 1 1   17    4    9 o   99.003   6.5797   32.948   4.0156   31.296   4.7588   37.033   7.4830   95.461   7.4230  102.545   10.866 -7.084518 13.15945 
1 1 1   17    4   10 o   63.576   9.0858   14.008   3.1247   13.447   3.4918   16.263   7.0009   62.339   8.3405   64.812   16.144 -2.472855 18.17161 
1 1 1   17    4   11 o   86.730   5.0550   26.092   2.8898   24.479   4.4558   27.263   3.7964   84.180   7.8817   89.281   6.3318 -5.100594 10.11002 
1 1 1   17    4   12 o  105.133   5.3885   38.258   3.7889   34.329   5.3531   42.202   5.3635   99.561   8.0062  110.706   7.2141 -11.14441 10.77694 
1 1 1   17    4   13 o  166.133   4.4583   94.644   4.9739   95.619   7.0786   93.692   6.9906  166.975   6.3125  165.292   6.2975 1.683167 8.916656 
1 1 1   17    4   14 o   52.507   7.9464   10.410   2.6710   11.254   3.3525   8.9452   4.4194   56.637   8.8142   48.377   13.225 8.260120 15.89273 
1 1 1   17    5    0 o  139.895   5.7743   66.455   5.4039   0.0000   0.0000   66.455   5.4039  139.895   5.7743  139.895   5.7743 -0.000000 0.000000 
1 1 1   17    5    1 o   48.155   8.9521   8.4011   3.0282   11.653   4.4126   5.5063   4.1632   56.447   12.009   39.863   13.279 16.58454 17.90424 
1 1 1   17    5    2 o   33.762   9.2434   2.9001   2.9858   2.9849   4.1701   2.8109   4.2771   33.824   13.019   33.699   13.125 0.1252251 18.48670 
1 1 1   17    5    3 o   52.000   7.9016   10.522   2.6512   6.7325   4.3602   12.744   3.3394   43.177   13.524   60.823   8.1753 -17.64653 15.80325 
1 1 1   17    5    4 o   59.394   8.0849   12.911   3.1284   7.1478   4.3219   19.255   4.5341   44.250   13.395   74.539   9.0576 -30.28924 16.16974 
1 1 1   17    5    5 f   84.147   6.3141   24.765   3.4082   16.178   4.6819   34.445   4.9709   68.055   10.244  100.239   7.3843 -32.18441 12.62811 
1 1 1   17    5    6 o   49.063   10.538   8.7695   3.6473   8.5543   4.4852   9.1896   6.2669   48.097   13.392   50.028   16.275 -1.930820 21.07605 
1 1 1   17    5    7 o   80.273   8.0533   21.744   3.9827   20.349   4.7072   25.257   7.4719   76.620   9.1480   83.927   13.257 -7.307426 16.10669 
1 1 1   17    5    8 o  107.545   6.3145   39.008   4.3088   36.865   5.2313   43.530   7.5980  103.577   7.5207  111.513   10.146 -7.936546 12.62908 
1 1 1   17    5    9 o   49.757   10.222   9.2019   3.3507   9.2910   3.8863   8.9437   6.6140   50.191   11.739   49.322   16.737 0.8686638 20.44371 
1 1 1   17    5   10 o  102.930   5.2439   36.068   3.6048   32.135   4.8157   41.081   5.4364   96.617   7.4219  109.244   7.4101 -12.62685 10.48784 
1 1 1   17    5   11 o   78.978   7.4714   21.758   3.5758   21.341   4.2205   22.819   6.7318   78.517   8.0040   79.440   12.618 -0.9226761 14.94280 
1 1 1   17    5   12 o   44.574   8.4677   7.1741   2.4988   6.5478   3.0935   8.3499   4.2387   42.104   10.867   47.043   12.989 -4.938801 16.93545 
1 1 1   17    5   13 o  104.100   5.1626   37.507   3.5997   40.940   5.1294   34.176   5.0529  108.914   7.0128   99.286   7.5782 9.628700 10.32511 
1 1 1   17    6    0 o   29.877   15.634   4.5885   4.1228   0.0000   0.0000   4.5885   4.1228   29.877   15.634   29.877   15.634 -0.000000 0.000000 
1 1 1   17    6    1 o  119.808   4.5849   48.615   3.6603   51.841   5.6008   46.210   4.8358  123.164   6.7713  116.452   6.1835 6.712189 9.169876 
1 1 1   17    6    2 o   37.379   8.7741   3.7336   2.9621   8.4562   4.2708  -0.6440   4.1119   47.833   12.969   26.925   11.821 20.90777 17.54828 
1 1 1   17    6    3 o   48.679   8.9282   8.7979   3.0454   11.666   4.2523   5.7779   4.3634   56.607   11.576   40.750   13.596 15.85712 17.85635 
1 1 1   17    6    4 o   85.523   5.9941   25.247   3.4257   28.478   4.9012   22.161   4.7901   90.995   8.0203   80.050   8.9102 10.94511 11.98826 
1 1 1   17    6    5 o   68.697   6.3843   16.319   2.8909   16.450   4.5482   16.230   3.7446   68.731   9.8536   68.664   8.1205 0.6661224E-01 12.76851 
1 1 1   17    6    6 o  123.229   6.2442   54.007   4.7004   56.323   5.6654   48.891   8.4198  128.414   6.5695  118.045   10.621 10.36903 12.48850 
1 1 1   17    6    7 o   41.981   10.428   4.3225   3.5253   1.7459   4.1928   10.539   6.5124   31.239   12.717   52.723   16.531 -21.48346 20.85614 
1 1 1   17    6    8 o   70.421   9.1589   19.389   3.8072   21.365   4.5967   15.072   6.7944   78.463   8.7234   62.379   16.107 16.08429 18.31785 
1 1 1   17    6    9 o   59.471   7.5799   13.588   2.6158   14.821   3.1221   10.681   4.7914   65.686   7.0776   53.255   13.406 12.43088 15.15976 
1 1 1   17    6   10 o   75.282   7.7465   18.822   3.5209   17.269   4.0905   23.265   6.9168   70.455   8.6451   80.108   12.857 -9.653076 15.49309 
1 1 1   17    6   11 o   66.379   8.7531   14.678   3.4571   12.365   4.0431   20.970   6.6672   58.202   10.739   74.555   13.825 -16.35266 17.50618 
1 1 1   17    6   12 o   95.607   5.4405   31.732   3.4882   29.813   4.9305   33.655   4.9356   92.616   7.9270   98.597   7.4539 -5.980919 10.88108 
1 1 1   17    7    0 o   90.213   8.3141   28.363   4.9387   0.0000   0.0000   28.363   4.9387   90.213   8.3141   90.213   8.3141 -0.000000 0.000000 
1 1 1   17    7    1 o  113.429   4.9623   44.015   3.7799   43.511   5.3404   44.521   5.3508  112.768   7.0517  114.090   6.9836 -1.321869 9.924541 
1 1 1   17    7    2 o   93.151   5.2392   29.482   3.2581   32.224   4.9475   27.383   4.3293   96.889   7.6036   89.413   7.2099 7.475937 10.47842 
1 1 1   17    7    3 o  108.274   5.1156   40.185   3.7182   40.571   5.1996   39.781   5.3191  108.843   7.1133  107.706   7.3537 1.137100 10.23115 
1 1 1   17    7    4 o   86.385   5.8275   25.751   3.3801   25.990   4.7512   25.507   4.8098   86.815   8.1492   85.954   8.3325 0.8615799 11.65501 
1 1 1   17    7    5 f   26.743   8.2653  -0.5755   2.8424  -1.7414   4.0578   0.5476   3.9827   25.076   11.324   28.410   12.042 -3.333811 16.53052 
1 1 1   17    7    6 o   52.517   10.070   8.3493   3.5608   4.7819   4.2209   17.156   6.6318   37.913   13.348   67.120   15.080 -29.20702 20.13919 
1 1 1   17    7    7 o   73.019   6.5432   18.574   3.2034   17.173   4.4588   20.069   4.6055   70.112   9.4697   75.927   9.0320 -5.815712 13.08632 
1 1 1   17    7    8 f   98.672   6.9647   32.953   4.4047   30.288   5.3846   38.344   7.6581   93.374   8.5869  103.970   10.968 -10.59644 13.92930 
1 1 1   17    7    9 o   68.890   7.4081   11.952   2.8119   8.1290   3.1095   29.110   6.5871   47.227   10.109   90.554   10.832 -43.32669 14.81623 
1 1 1   17    7   10 o  112.126   6.3622   46.978   4.0848   50.461   4.7980   37.805   7.7867  121.499   5.8803  102.754   11.284 18.74529 12.72432 
1 1 1   17    7   11 o  153.582   5.5109   80.162   5.2350   77.511   6.2427   86.443   9.6096  150.331   6.1834  156.833   9.1238 -6.501602 11.02172 
1 1 1   17    8    0 o   20.677   13.143   0.6373   3.9882   0.0000   0.0000   0.6373   3.9882   20.677   13.143   20.677   13.143 -0.000000 0.000000 
1 1 1   17    8    1 o   65.904   7.2616   15.485   3.1054   18.081   4.4230   12.962   4.3610   72.117   9.1324   59.690   11.293 12.42633 14.52319 
1 1 1   17    8    2 o  135.847   4.6766   62.996   4.2289   52.340   5.8216   74.902   6.1534  123.551   7.0162  148.143   6.1850 -24.59198 9.353175 
1 1 1   17    8    3 o   57.095   7.9575   12.086   3.0620   4.7393   4.2230   20.230   4.4461   37.811   13.347   76.379   8.6679 -38.56779 15.91491 
1 1 1   17    8    4 o  129.732   4.6809   57.549   4.0473   58.163   6.1236   57.072   5.3931  130.198   7.0034  129.266   6.2125 0.9317169 9.361801 
1 1 1   17    8    5 o  132.185   4.6173   59.879   4.0929   56.503   5.8097   63.205   5.7670  128.401   6.7374  135.969   6.3156 -7.568436 9.234640 
1 1 1   17    8    6 o  114.292   6.3082   45.041   4.4494   44.341   5.3194   46.673   8.1183  113.628   6.9709  114.957   10.516 -1.329849 12.61632 
1 1 1   17    8    7 o   54.356   9.8558   10.044   3.4273   7.7631   4.1009   15.327   6.2413   45.579   12.846   63.134   14.951 -17.55417 19.71166 
1 1 1   17    8    8 o   95.400   7.1975   36.695   3.7471   41.966   4.4255   23.348   7.0422  110.810   5.9470   79.991   13.109 30.81902 14.39509 
1 1 1   17    8    9 o   36.887   9.3777   1.4288   2.8732  -1.2561   3.2881   10.098   5.9086   22.785   10.251   50.989   15.706 -28.20430 18.75547 
1 1 1   17    8   10 o   58.319   11.385   13.492   4.7937   18.232   6.8398   8.9158   6.7205   68.207   15.308   48.432   16.856 19.77455 22.76944 
1 1 1   17    9    0 o  113.576   7.1593   44.333   5.4110   0.0000   0.0000   44.333   5.4110  113.576   7.1593  113.576   7.1593 -0.000000 0.000000 
1 1 1   17    9    1 o  176.551   4.3203  106.483   5.1220  105.439   7.2600  107.518   7.2275  175.668   6.1539  177.434   6.0654 -1.766754 8.640547 
1 1 1   17    9    2 o   95.539   5.3564   31.454   3.4358   30.638   4.7932   32.316   4.9275   94.266   7.5713   96.811   7.5789 -2.544678 10.71281 
1 1 1   17    9    3 o  105.339   4.9811   38.140   3.5155   38.199   4.8135   38.072   5.1464  105.512   6.7931  105.167   7.2868 0.3450699 9.962113 
1 1 1   17    9    4 o   80.900   5.7683   22.377   3.1029   20.644   4.0578   24.817   4.8151   77.281   7.8185   84.519   8.4832 -7.237755 11.53661 
1 1 1   17    9    5 o  114.382   4.6032   44.930   3.5248   40.865   4.9822   49.003   4.9873  109.086   6.8009  119.677   6.2053 -10.59191 9.206367 
1 1 1   17    9    6 o   92.654   5.1341   29.364   3.1756   25.285   4.3006   34.256   4.7092   85.558   7.4846   99.751   7.0297 -14.19215 10.26820 
1 1 1   17    9    7 o   61.531   8.9561   14.962   3.0890   15.823   3.5317   12.161   6.3723   67.555   7.7846   55.507   16.132 12.04766 17.91225 
1 1 1   17    9    8 o   95.101   7.5744   34.979   4.1780   38.800   5.0057   26.207   7.5856  106.027   7.0301   84.175   13.419 21.85189 15.14886 
1 1 1   17    9    9 o   47.510   8.8918   9.3644   2.9613   11.119   3.4329   4.2618   5.8536   56.216   9.0931   38.803   15.283 17.41385 17.78368 
1 1 1   17   10    0 o   64.701   10.244   15.395   4.1171   0.0000   0.0000   15.395   4.1171   64.701   10.244   64.701   10.244 -0.000000 0.000000 
1 1 1   17   10    1 f   89.580   5.2878   27.798   3.1661   28.742   4.3223   26.706   4.6508   91.366   7.0443   87.794   7.8881 3.571732 10.57562 
1 1 1   17   10    2 o   60.372   7.1451   13.110   2.8037   13.570   3.7688   12.540   4.1955   62.276   9.0115   58.468   11.091 3.807098 14.29027 
1 1 1   17   10    3 o  117.622   4.6598   47.477   3.6791   45.636   5.1228   49.438   5.2873  115.258   6.6183  119.986   6.5616 -4.728317 9.319653 
1 1 1   17   10    4 o   62.496   7.2285   14.466   2.8563   16.658   3.7989   11.614   4.3325   69.194   8.1752   55.798   11.924 13.39546 14.45695 
1 1 1   17   10    5 o   80.255   5.9124   22.472   3.1671   19.399   4.4081   25.751   4.5535   74.412   8.8208   86.098   7.8752 -11.68531 11.82478 
1 1 1   17   10    6 f   32.567   9.3323   2.5021   2.8420   3.0545   3.1965   0.4174   6.2097   31.443   11.545   33.691   14.666 -2.247465 18.66462 
1 1 1   17   11    0 o  108.825   6.9777   40.802   5.0515   0.0000   0.0000   40.802   5.0515  108.825   6.9777  108.825   6.9777 -0.000000 0.000000 
1 1 1   17   11    1 o   31.614   9.0339   2.1579   2.9437   2.4260   3.8422   1.7769   4.5806   31.359   12.372   31.869   13.167 -0.5096283 18.06790 
1 1 1   17   11    2 o   76.000   6.1115   20.207   3.1133   19.837   4.2573   20.632   4.5645   75.336   8.4146   76.665   8.8655 -1.328949 12.22308 
1 1 1   18    0    0 o   61.817   17.671   15.951   6.3586   0.0000   0.0000   15.951   6.3586   61.817   17.671   61.817   17.671 -0.000000 0.000000 
1 1 1   18    0    1 f  119.124   10.612   49.972   8.3349   49.972   8.3349   0.0000   0.0000  119.124   10.612  119.124   10.612 -0.000000 0.000000 
1 1 1   18    0    2 o   68.390   16.147   18.815   6.4405   18.815   6.4405   0.0000   0.0000   68.390   16.147   68.390   16.147 -0.000000 0.000000 
1 1 1   18    0    3 o  160.065   9.2399   88.599   9.8568   88.599   9.8568   0.0000   0.0000  160.065   9.2399  160.065   9.2399 -0.000000 0.000000 
1 1 1   18    0    4 o  125.543   7.2757   55.127   5.8825   71.262   8.6666   41.345   8.0102  143.442   9.0800  107.645   11.371 -0.000000 0.000000 
1 1 1   18    0    5 o   27.649   16.875   2.8182   5.9300   0.0000   0.0000   2.8182   5.9300   27.649   16.875   27.649   16.875 -0.000000 0.000000 
1 1 1   18    0    6 o   67.320   16.594   18.526   6.4952   0.0000   0.0000   18.526   6.4952   67.320   16.594   67.320   16.594 -0.000000 0.000000 
1 1 1   18    0    7 o   74.215   14.841   21.424   6.5630   0.0000   0.0000   21.424   6.5630   74.215   14.841   74.215   14.841 -0.000000 0.000000 
1 1 1   18    0    8 o  190.948   8.7167  125.789   11.125   0.0000   0.0000  125.789   11.125  190.948   8.7167  190.948   8.7167 -0.000000 0.000000 
1 1 1   18    0    9 o   30.505   16.261   4.9137   4.5248   0.0000   0.0000   4.9137   4.5248   30.505   16.261   30.505   16.261 -0.000000 0.000000 
1 1 1   18    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1    3 o   40.522   15.597   4.8413   5.9854   0.0000   0.0000   4.8413   5.9854  ?   ?    40.522   15.597      ?      ? 
1 1 1   18    1    4 o   84.850   7.3845   24.323   3.9513   28.808   7.1265   22.333   4.7479   89.640   11.838   80.059   8.8307 9.581108 14.76894 
1 1 1   18    1    5 f   88.559   6.2790   27.509   3.6795   22.043   5.1504   33.205   5.2585   79.210   9.6822   97.909   7.9973 -18.69890 12.55795 
1 1 1   18    1    6 o  148.152   5.2359   76.644   5.0641   71.720   8.0154   79.914   6.5332  143.620   8.3103  152.685   6.3714 -9.064865 10.47170 
1 1 1   18    1    7 o  100.442   5.5183   35.317   3.6837   30.863   5.3447   39.347   5.0841   94.072   8.4599  106.812   7.0876 -12.73929 11.03653 
1 1 1   18    1    8 o   37.739   15.086   3.6869   5.7828   0.0000   0.0000   3.6869   5.7828  ?   ?    37.739   15.086      ?      ? 
1 1 1   18    2    0 o  149.892   9.1978   77.770   9.1790   0.0000   0.0000   77.770   9.1790  149.892   9.1978  149.892   9.1978 -0.000000 0.000000 
1 1 1   18    2    1 o   52.760   10.725   10.081   4.3094   16.250   6.3642   4.8579   5.8562   65.149   14.873   40.371   15.455 24.77798 21.44921 
1 1 1   18    2    2 o   78.272   8.6412   22.823   4.2714   25.232   5.5974   19.464   6.6092   84.757   9.8337   71.787   14.212 12.96967 17.28242 
1 1 1   18    2    3 o   83.335   8.7486   24.977   4.8879   26.070   7.1700   24.027   6.6811   84.943   12.569   81.727   12.173 3.216400 17.49724 
1 1 1   18    2    4 o   31.314   13.964  -1.2243   5.9581  -1.2243   5.9581   0.0000   0.0000   31.314   13.964  ?   ?       ?      ? 
1 1 1   18    2    5 o   90.024   12.060   29.206   7.2914   29.206   7.2914   0.0000   0.0000   90.024   12.060  ?   ?       ?      ? 
1 1 1   18    2    6 o  105.537   7.1513   41.138   4.7885   32.345   7.5801   46.978   6.1772   94.683   11.921  116.392   7.9028 -21.70901 14.30259 
1 1 1   18    2    7 o   32.989   14.310   0.4203   5.8711   0.4203   5.8711   0.0000   0.0000   32.989   14.310  ?   ?       ?      ? 
1 1 1   18    2    8 o   27.049   11.046   1.2741   3.1758   1.2741   3.1758   0.0000   0.0000   27.049   11.046  ?   ?       ?      ? 
1 1 1   18    3    0 o   87.296   8.0285   26.614   4.6152   0.0000   0.0000   26.614   4.6152   87.296   8.0285   87.296   8.0285 -0.000000 0.000000 
1 1 1   18    3    1 o   39.290   10.804   3.9770   4.1815   6.5555   6.0599   1.6332   5.7774   43.827   15.926   34.752   14.605 9.074577 21.60839 
1 1 1   18    3    2 o  112.188   6.2431   41.330   4.4307   36.815   5.3166   51.593   8.0165  103.245   7.6678  121.131   9.8545 -17.88625 12.48629 
1 1 1   18    3    3 o   80.213   8.5719   24.975   4.0100   27.806   4.9074   19.288   6.9563   89.545   8.1605   70.882   15.077 18.66323 17.14372 
1 1 1   18    3    4 o   40.390   10.308   5.5380   3.5232   6.2410   4.3095   4.1210   6.1182   41.442   13.496   39.337   15.583 2.104996 20.61517 
1 1 1   18    3    5 o   77.647   9.6935   22.717   4.8303   16.164   6.7206   29.720   6.9473   64.231   15.710   91.063   11.360 -26.83119 19.38694 
1 1 1   18    3    6 f   55.269   11.314   12.052   4.4415   12.539   6.3157   11.574   6.2474   56.339   15.964   54.200   16.037 2.138809 22.62805 
1 1 1   18    3    7 o   48.952   11.734   9.0413   4.6034   10.969   6.8526   7.4558   6.2144   52.620   17.010   45.285   16.169 7.334782 23.46888 
1 1 1   18    3    8 f   42.235   10.620   4.8593   4.3243  -1.2870   6.0591   11.240   6.1736   31.214   13.989   53.256   15.984 -22.04157 21.24087 
1 1 1   18    4    0 o  127.172   6.8127   55.391   5.7802   0.0000   0.0000   55.391   5.7802  127.172   6.8127  127.172   6.8127 -0.000000 0.000000 
1 1 1   18    4    1 o   40.358   9.4067   5.8423   2.9971   6.9592   4.1086   4.5721   4.3816   43.286   13.051   37.430   13.551 5.856030 18.81346 
1 1 1   18    4    2 o   27.047   8.0276   0.8638   2.3880  -0.4904   4.2246   1.4997   2.8949   27.286   11.981   26.808   10.688 0.4779396 16.05530 
1 1 1   18    4    3 f   54.645   9.4583   12.648   3.6893   16.266   4.4761   4.9815   6.5153   67.935   9.8110   41.356   16.174 26.57904 18.91668 
1 1 1   18    4    4 o   42.975   10.293   6.0897   3.3916   4.5876   4.1412   9.1494   5.9105   37.036   13.202   48.913   15.796 -11.87684 20.58668 
1 1 1   18    4    5 o   40.432   9.5832   5.8591   3.4395   8.8269   4.2218   0.0009   5.9315   48.273   12.810   32.592   14.256 15.68099 19.16637 
1 1 1   18    4    6 o   30.122   9.2748   0.2618   3.3951   1.3121   4.0835  -2.0896   6.1100   29.772   12.377   30.472   13.816 -0.7005424 18.54954 
1 1 1   18    4    7 o   30.464   8.5850   1.1369   2.9072   4.5623   4.0491  -2.5079   4.1768   36.698   13.057   24.231   11.150 12.46741 17.17000 
1 1 1   18    5    0 o  100.509   7.7321   35.042   5.1481   0.0000   0.0000   35.042   5.1481  100.509   7.7321  100.509   7.7321 -0.000000 0.000000 
1 1 1   18    5    1 f   49.027   8.9744   9.0529   3.0320   6.7964   4.2427   11.408   4.3346   42.769   13.332   55.285   12.018 -12.51559 17.94886 
1 1 1   18    5    2 f   99.101   5.6244   34.412   3.7033   38.866   5.1443   29.620   5.3354  106.108   7.2191   92.095   8.6266 14.01299 11.24875 
1 1 1   18    5    3 o  139.177   4.6020   66.554   4.3011   66.485   6.1135   66.621   6.0523  139.088   6.5450  139.266   6.4711 -0.1778564 9.203937 
1 1 1   18    5    4 o   75.223   6.5653   19.958   3.2879   16.853   4.5954   23.215   4.7063   68.969   9.9215   81.478   8.6009 -12.50931 13.13056 
1 1 1   18    5    5 f   37.514   9.0333   4.7619   2.8017   6.7466   4.0509   2.9421   3.8790   42.442   12.994   32.586   12.552 9.856449 18.06660 
1 1 1   18    5    6 f  106.389   6.8830   42.977   4.4275   48.786   5.4762   32.013   7.5234  118.929   6.8564   93.849   11.937 25.08025 13.76591 
1 1 1   18    6    0 f   37.913   16.049   7.1977   4.1357   0.0000   0.0000   7.1977   4.1357   37.913   16.049   37.913   16.049 -0.000000 0.000000 
1 1 1   18    6    1 o  125.175   4.6821   53.769   3.9289   51.399   5.3637   56.512   5.7713  122.248   6.5333  128.102   6.7085 -5.853958 9.364131 
1 1 1   18    6    2 o  126.023   4.7943   54.745   4.0564   56.085   5.7236   53.394   5.7496  127.620   6.6782  124.425   6.8807 3.194206 9.588672 
1 1 1   18    6    3 o   94.739   5.7478   31.512   3.4944   20.632   4.7814   43.985   5.1196   76.499   9.3070  112.979   6.7475 -36.47961 11.49559 
1 1 1   18    6    4 o   44.707   9.0931   7.2719   3.0386   4.0618   4.1581   10.951   4.4514   35.654   13.156   53.760   12.557 -18.10601 18.18619 
#END OF REFLECTIONS
